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N-(3-chlorophenyl)-4-phenyl-phthalazin-1-amine
N-(3-chlorophenyl)-4-phenyl-phthalazin-1-amine ID: AN-603
CAS:78351-75-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc(Nc2nnc(c3c2cccc3)c2ccccc2)ccc1	1348
FORMULA: C20H14ClN3
MASS: 331.7983
EXACT MASS: 331.0876251
INTERATOMIC DISTANCES

             Cl   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   N   2    3.4641     0.0000 
   N   3    3.6056     2.6457     0.0000 
   N   4    3.0000     1.7320     1.0000     0.0000 
   C   5    5.0000     2.6457     1.7320     2.0000     0.0000 
   C   6    4.5826     1.7320     2.0000     1.7320     1.0000     0.0000 
   C   7    4.5826     3.0000     1.0000     1.7320     1.0000     1.7320 
   C   8    3.6055     1.0000     1.7320     1.0000     1.7320     1.0000 
   C   9    5.2915     4.0000     1.7320     2.6457     1.7320     2.6457 
   C  10    6.0416     3.5081     2.6799     3.0416     1.0417     1.7761 
   C  11    5.3125     2.0073     3.0416     2.6799     1.7761     1.0417 
   C  12    6.6282     3.6691     3.5321     3.6766     1.8001     2.0693 
   C  13    6.3060     3.0489     3.6766     3.5321     2.0693     1.8001 
   C  14    2.6458     1.0000     3.0000     2.0000     3.4641     2.6457 
   C  15    6.2450     4.5826     2.6457     3.4641     2.0000     3.0000 
   C  16    5.1962     4.5826     2.0000     3.0000     2.6457     3.4641 
   C  17    1.7320     1.7321     2.6458     1.7321     3.6056     3.0000 
   C  18    3.0000     1.7320     4.0000     3.0000     4.3589     3.4641 
   C  19    7.0000     5.5678     3.4641     4.3589     3.0000     4.0000 
   C  20    6.0828     5.5678     3.0000     4.0000     3.4641     4.3589 
   C  21    6.9282     6.0000     3.6055     4.5826     3.6055     4.5826 
   C  22    1.0000     2.6458     3.4641     2.6458     4.5826     4.0000 
   C  23    2.6457     2.6458     4.5826     3.6056     5.1962     4.3589 
   C  24    1.7320     3.0000     4.3589     3.4641     5.2915     4.5826 
   H  25    6.3696     4.0532     2.8620     3.3912     1.4559     2.3300 
   H  26    5.2283     1.7865     3.3912     2.8620     2.3300     1.4559 
   H  27    4.0130     0.6200     3.1407     2.2900     2.8292     1.8397 
   H  28    7.2429     4.2751     4.0814     4.2806     2.3594     2.6893 
   H  29    6.7673     3.4079     4.2806     4.0814     2.6893     2.3594 
   H  30    6.4222     4.4187     2.8292     3.5192     1.7733     2.7431 
   H  31    4.6695     4.4187     1.7733     2.7431     2.8292     3.5192 
   H  32    1.8396     1.8397     2.0699     1.2347     3.2069     2.7431 
   H  33    3.6200     1.8397     4.3433     3.3533     4.4726     3.5191 
   H  34    7.5792     5.9770     4.0130     4.8708     3.3533     4.3433 
   H  35    6.1648     5.9770     3.3533     4.3433     4.0130     4.8708 
   H  36    7.4716     6.6200     4.2100     5.1927     4.2100     5.1927 
   H  37    3.1407     3.1408     5.1927     4.2101     5.7415     4.8708 
   H  38    1.8397     3.6200     4.8708     4.0130     5.8808     5.1927 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     3.0000     0.0000 
   C  10    1.7603     2.6903     2.0073     0.0000 
   C  11    2.6903     1.7603     3.5081     2.0694     0.0000 
   C  12    2.7087     3.0693     3.0489     1.0416     1.8001     0.0000 
   C  13    3.0693     2.7087     3.6691     1.8001     1.0416     1.0416 
   C  14    3.6055     1.7320     4.5826     4.4034     3.0072     4.6476 
   C  15    1.7320     3.6055     1.0000     1.7165     3.6460     2.6753 
   C  16    1.7320     3.6055     1.0000     3.0072     4.4034     4.0487 
   C  17    3.4641     2.0000     4.3589     4.6265     3.6231     5.0693 
   C  18    4.5826     2.6457     5.5678     5.2402     3.6019     5.3518 
   C  19    2.6457     4.5826     1.7320     2.6224     4.6220     3.4808 
   C  20    2.6457     4.5826     1.7320     3.6019     5.2402     4.6207 
   C  21    3.0000     5.0000     2.0000     3.4483     5.3335     4.3832 
   C  22    4.3589     3.0000     5.1962     5.6113     4.5978     6.0693 
   C  23    5.2915     3.4641     6.2450     6.1272     4.5812     6.3072 
   C  24    5.1962     3.6056     6.0828     6.2894     5.0071     6.6240 
   H  25    1.8710     3.1811     1.7865     0.6199     2.6893     1.4558 
   H  26    3.1811     1.8710     4.0532     2.6893     0.6199     2.3593 
   H  27    3.3533     1.4158     4.3433     3.5613     1.7670     3.5421 
   H  28    3.2062     3.6893     3.4079     1.4559     2.3594     0.6201 
   H  29    3.6893     3.2062     4.2751     2.3594     1.4559     1.4559 
   H  30    1.8397     3.4849     1.4158     1.2092     3.2444     2.0932 
   H  31    1.8397     3.4849     1.4158     3.3674     4.5170     4.3981 
   H  32    2.9436     1.7733     3.7980     4.2456     3.5091     4.7913 
   H  33    4.8212     2.8292     5.8193     5.2759     3.4737     5.2656 
   H  34    3.1408     5.0104     2.2901     2.7982     4.8578     3.5234 
   H  35    3.1408     5.0104     2.2901     4.2080     5.7858     5.2322 
   H  36    3.6200     5.6200     2.6200     3.9940     5.9223     4.8899 
   H  37    5.8809     4.0131     6.8428     6.6461     5.0049     6.7654 
   H  38    5.7415     4.2100     6.6018     6.8871     5.6270     7.2393 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.0487     0.0000 
   C  15    3.5164     5.2915     0.0000 
   C  16    4.6476     5.0000     1.7320     0.0000 
   C  17    4.6402     1.0001     5.1962     4.5826     0.0000 
   C  18    4.6207     1.0000     6.2450     6.0000     1.7321     0.0000 
   C  19    4.4053     6.2450     1.0000     2.0000     6.0828     7.2111 
   C  20    5.3518     6.0000     2.0000     1.0000     5.5678     7.0000 
   C  21    5.2484     6.5574     1.7320     1.7320     6.2450     7.5498 
   C  22    5.6239     1.7321     6.0828     5.2915     1.0000     2.0000 
   C  23    5.6079     1.7321     7.0000     6.5574     2.0000     1.0001 
   C  24    6.0487     2.0000     6.9282     6.2450     1.7320     1.7321 
   H  25    2.3593     4.9111     1.2252     2.7519     5.0498     5.7817 
   H  26    1.4558     2.7519     4.2482     4.9111     3.5020     3.2037 
   H  27    2.7811     1.4157     4.8212     5.0104     2.2901     1.8396 
   H  28    1.4559     5.2588     2.8697     4.3962     5.6893     5.9431 
   H  29    0.6201     4.3962     4.0699     5.2588     5.0701     4.8642 
   H  30    2.9906     5.2100     0.6201     2.2901     5.2331     6.1257 
   H  31    4.8893     4.7206     2.2901     0.6201     4.2029     5.7153 
   H  32    4.4812     1.4158     4.6695     3.9755     0.6200     2.2901 
   H  33    4.4485     1.4158     6.4222     6.3328     2.2901     0.6200 
   H  34    4.5112     6.7056     1.4158     2.6200     6.6019     7.6540 
   H  35    5.9424     6.3328     2.6200     1.4158     5.8193     7.3297 
   H  36    5.7910     7.1725     2.2901     2.2901     6.8428     8.1660 
   H  37    6.0122     2.2901     7.5792     7.1725     2.6200     1.4158 
   H  38    6.6686     2.6200     7.4716     6.7056     2.2900     2.2901 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.0000     1.0000     0.0000 
   C  22    6.9282     6.2450     7.0000     0.0000 
   C  23    7.9373     7.5498     8.1854     1.7320     0.0000 
   C  24    7.8102     7.2111     7.9373     1.0000     1.0000     0.0000 
   H  25    2.0474     3.2037     2.9280     6.0159     6.6422     6.7454 
   H  26    5.2303     5.7817     5.9200     4.4323     4.2006     4.7261 
   H  27    5.8193     5.9770     6.3328     3.1408     2.8292     3.3533 
   H  28    3.5453     4.8642     4.5036     6.6893     6.9065     7.2397 
   H  29    4.9224     5.9431     5.7973     6.0347     5.8629     6.3837 
   H  30    1.4158     2.6200     2.2901     6.1648     6.9387     6.9559 
   H  31    2.6200     1.4158     2.2901     4.8399     6.1987     5.8142 
   H  32    5.5285     4.9563     5.6520     1.4158     2.6200     2.2901 
   H  33    7.4070     7.3297     7.8169     2.6200     1.4158     2.2901 
   H  34    0.6201     2.2901     1.4158     7.4716     8.4158     8.3334 
   H  35    2.2901     0.6201     1.4158     6.4222     7.8169     7.4070 
   H  36    1.4158     1.4158     0.6200     7.5792     8.7923     8.5255 
   H  37    8.5255     8.1661     8.7923     2.2901     0.6200     1.4158 
   H  38    8.3333     7.6540     8.4157     1.4158     1.4157     0.6200 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.3092     0.0000 
   H  27    4.1469     1.3813     0.0000 
   H  28    1.6658     2.8788     4.1206     0.0000 
   H  29    2.8788     1.6658     3.0469     1.6658     0.0000 
   H  30    0.6395     3.8605     4.5826     2.2533     3.5176     0.0000 
   H  31    3.2009     4.9739     4.9003     4.8006     5.5084     2.8060 
   H  32    4.6210     3.4957     2.4522     5.4074     4.9641     4.7512 
   H  33    5.8477     2.9967     1.7320     5.8330     4.6185     6.2450 
   H  34    2.1836     5.4758     6.1810     3.4783     4.9792     1.6200 
   H  35    3.8216     6.3104     6.4201     5.4834     6.5392     3.2401 
   H  36    3.4447     6.5148     6.9508     4.9592     6.3234     2.8059 
   H  37    7.1774     4.5758     3.2380     7.3537     6.2198     7.4970 
   H  38    7.3316     5.3419     3.9665     7.8557     7.0013     7.5229 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.5851     0.0000 
   H  33    6.0953     2.8059     0.0000 
   H  34    3.2401     6.0634     7.8144     0.0000 
   H  35    1.6200     5.2004     7.6953     2.8060     0.0000 
   H  36    2.8059     6.2450     8.4364     1.6200     1.6200     0.0000 
   H  37    6.8179     3.2400     1.6200     8.9941     8.4364     9.4009 
   H  38    6.2450     2.8059     2.8059     8.8689     7.8144     8.9941 

              H  37      H  38
              ----------------------
   H  37    0.0000 
   H  38    1.6199     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0834813534
   N   2   -0.2974819742
   N   3   -0.1468485739
   N   4   -0.1328427057
   C   5    0.0131718101
   C   6    0.0260308183
   C   7    0.1010997190
   C   8    0.1531954422
   C   9    0.0027146730
   C  10   -0.0518161782
   C  11   -0.0506149082
   C  12   -0.0610982570
   C  13   -0.0610582487
   C  14    0.0338105240
   C  15   -0.0524905994
   C  16   -0.0524905994
   C  17   -0.0221571940
   C  18   -0.0404196174
   C  19   -0.0611364296
   C  20   -0.0611364296
   C  21   -0.0617214180
   C  22    0.0427280913
   C  23   -0.0586301095
   C  24   -0.0432725724
   H  25    0.0624291928
   H  26    0.0624700933
   H  27    0.1536275185
   H  28    0.0617771061
   H  29    0.0617776163
   H  30    0.0624097743
   H  31    0.0624097743
   H  32    0.0650609281
   H  33    0.0636055973
   H  34    0.0617766593
   H  35    0.0617766593
   H  36    0.0617585901
   H  37    0.0618584952
   H  38    0.0632080864


BOND ANGLES
   8    2   14  Car  Npl  Car    120.001
   8    2   27  Car  Npl   HC    120.002
  14    2   27  Car  Npl   HC    119.998
   4    3    7  Nar  Nar  Car    120.001
   3    4    8  Nar  Nar  Car    120.001
   6    5    7  Car  Car  Car    120.001
   6    5   10  Car  Car  Car    120.884
   7    5   10  Car  Car  Car    119.116
   5    6    8  Car  Car  Car    120.001
   5    6   11  Car  Car  Car    120.884
   8    6   11  Car  Car  Car    119.116
   3    7    5  Nar  Car  Car    119.999
   3    7    9  Nar  Car  Car    120.001
   5    7    9  Car  Car  Car    120.001
   2    8    4  Npl  Car  Nar    120.001
   2    8    6  Npl  Car  Car    120.001
   4    8    6  Nar  Car  Car    119.999
   7    9   15  Car  Car  Car    120.001
   7    9   16  Car  Car  Car    120.001
  15    9   16  Car  Car  Car    119.999
   5   10   12  Car  Car  Car    119.554
   5   10   25  Car  Car   HC    120.218
  12   10   25  Car  Car   HC    120.228
   6   11   13  Car  Car  Car    119.554
   6   11   26  Car  Car   HC    120.218
  13   11   26  Car  Car   HC    120.228
  10   12   13  Car  Car  Car    119.563
  10   12   28  Car  Car   HC    120.217
  13   12   28  Car  Car   HC    120.221
  11   13   12  Car  Car  Car    119.563
  11   13   29  Car  Car   HC    120.217
  12   13   29  Car  Car   HC    120.221
   2   14   17  Npl  Car  Car    120.001
   2   14   18  Npl  Car  Car    120.001
  17   14   18  Car  Car  Car    119.998
   9   15   19  Car  Car  Car    120.001
   9   15   30  Car  Car   HC    120.002
  19   15   30  Car  Car   HC    119.997
   9   16   20  Car  Car  Car    120.001
   9   16   31  Car  Car   HC    120.002
  20   16   31  Car  Car   HC    119.997
  14   17   22  Car  Car  Car    120.001
  14   17   32  Car  Car   HC    119.998
  22   17   32  Car  Car   HC    120.001
  14   18   23  Car  Car  Car    119.998
  14   18   33  Car  Car   HC    120.002
  23   18   33  Car  Car   HC    120.000
  15   19   21  Car  Car  Car    120.001
  15   19   34  Car  Car   HC    119.997
  21   19   34  Car  Car   HC    120.002
  16   20   21  Car  Car  Car    120.001
  16   20   35  Car  Car   HC    119.997
  21   20   35  Car  Car   HC    120.002
  19   21   20  Car  Car  Car    119.999
  19   21   36  Car  Car   HC    120.001
  20   21   36  Car  Car   HC    120.001
   1   22   17   Cl  Car  Car    119.999
   1   22   24   Cl  Car  Car    120.001
  17   22   24  Car  Car  Car    120.001
  18   23   24  Car  Car  Car    120.001
  18   23   37  Car  Car   HC    119.998
  24   23   37  Car  Car   HC    120.001
  22   24   23  Car  Car  Car    120.001
  22   24   38  Car  Car   HC    120.002
  23   24   38  Car  Car   HC    119.998


TORSION ANGLES
  14    2    8    4      0.026
  14    2    8    6    179.974
  27    2    8    4    179.974
  27    2    8    6      0.026
   8    2   14   17      0.026
   8    2   14   18    179.974
  27    2   14   17    179.974
  27    2   14   18      0.026
   7    3    4    8      0.026
   4    3    7    5      0.026
   4    3    7    9    179.974
   3    4    8    2    179.974
   3    4    8    6      0.026
   7    5    6    8      0.026
   7    5    6   11    179.974
  10    5    6    8    179.974
  10    5    6   11      0.026
   6    5    7    3      0.026
   6    5    7    9    179.974
  10    5    7    3    179.974
  10    5    7    9      0.026
   6    5   10   12      0.026
   6    5   10   25    179.974
   7    5   10   12    179.974
   7    5   10   25      0.026
   5    6    8    2    179.974
   5    6    8    4      0.026
  11    6    8    2      0.026
  11    6    8    4    179.974
   5    6   11   13      0.026
   5    6   11   26    179.974
   8    6   11   13    179.974
   8    6   11   26      0.026
   3    7    9   15    179.974
   3    7    9   16      0.026
   5    7    9   15      0.026
   5    7    9   16    179.974
   7    9   15   19    179.974
   7    9   15   30      0.026
  16    9   15   19      0.026
  16    9   15   30    179.974
   7    9   16   20    179.974
   7    9   16   31      0.026
  15    9   16   20      0.026
  15    9   16   31    179.974
   5   10   12   13      0.026
   5   10   12   28    179.974
  25   10   12   13    179.974
  25   10   12   28      0.026
   6   11   13   12      0.026
   6   11   13   29    179.974
  26   11   13   12    179.974
  26   11   13   29      0.026
  10   12   13   11      0.026
  10   12   13   29    179.974
  28   12   13   11    179.974
  28   12   13   29      0.026
   2   14   17   22    179.974
   2   14   17   32      0.026
  18   14   17   22      0.026
  18   14   17   32    179.974
   2   14   18   23    179.974
   2   14   18   33      0.026
  17   14   18   23      0.026
  17   14   18   33    179.974
   9   15   19   21      0.026
   9   15   19   34    179.974
  30   15   19   21    179.974
  30   15   19   34      0.026
   9   16   20   21      0.026
   9   16   20   35    179.974
  31   16   20   21    179.974
  31   16   20   35      0.026
  14   17   22    1    179.974
  14   17   22   24      0.026
  32   17   22    1      0.026
  32   17   22   24    179.974
  14   18   23   24      0.026
  14   18   23   37    179.974
  33   18   23   24    179.974
  33   18   23   37      0.026
  15   19   21   20      0.026
  15   19   21   36    179.974
  34   19   21   20    179.974
  34   19   21   36      0.026
  16   20   21   19      0.026
  16   20   21   36    179.974
  35   20   21   19    179.974
  35   20   21   36      0.026
   1   22   24   23    179.974
   1   22   24   38      0.026
  17   22   24   23      0.026
  17   22   24   38    179.974
  18   23   24   22      0.026
  18   23   24   38    179.974
  37   23   24   22    179.974
  37   23   24   38      0.026