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(+/-)-Metanephrine hydrochloride
(+/-)-Metanephrine hydrochloride ID: API-42753
CAS:881-95-8
Supplier:APIchem

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SMILES:Cl.OC(c1cc(OC)c(O)cc1)CNC	ChemMol.com
FORMULA: C10H16ClNO3
MASS: 233.6919
EXACT MASS: 233.0818711
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    5.3895     0.0000 
   O   3    6.2837     3.6055     0.0000 
   O   4    5.1404     4.5826     2.0000     0.0000 
   N   5    4.3048     2.0000     5.1961     5.5678     0.0000 
   C   6    4.4177     1.0000     3.4641     4.0000     1.7320     0.0000 
   C   7    4.2712     1.7320     2.6457     3.0000     2.6457     1.0000 
   C   8    3.7760     1.7320     4.3589     4.5826     1.0000     1.0000 
   C   9    5.1478     2.0000     1.7320     2.6457     3.4641     1.7320 
   C  10    3.4224     2.6457     2.9999     2.6457     3.0000     1.7320 
   C  11    5.3129     3.0000     1.0000     1.7320     4.3589     2.6457 
   C  12    3.6660     3.4641     2.6457     1.7320     4.0000     2.6457 
   C  13    4.6580     3.6055     1.7320     1.0000     4.5826     3.0000 
   C  14    4.0340     3.0000     6.0828     6.2450     1.0001     2.6458 
   C  15    7.0012     3.4641     1.0001     3.0000     5.2915     3.6056 
   H  16    4.6162     0.8743     4.0130     4.6200     1.2346     0.6200 
   H  17    3.3604     2.0295     4.0507     4.0630     1.5967     1.0813 
   H  18    3.2924     2.3451     4.8281     4.8385     1.0812     1.5968 
   H  19    5.6723     1.7733     1.8397     3.1408     3.5192     1.8397 
   H  20    2.8665     2.8292     3.6200     3.1408     2.7431     1.8397 
   H  21    4.9198     1.7732     5.2330     5.8193     0.6200     1.8397 
   H  22    3.3188     4.0130     3.1408     1.8397     4.3433     3.1408 
   H  23    5.6089     0.6200     4.2100     5.1927     1.7732     1.4158 
   H  24    3.4230     3.0634     5.8449     5.8323     1.1767     2.5121 
   H  25    3.9848     3.6200     6.6486     6.7056     1.6200     3.2380 
   H  26    4.6474     3.0634     6.3723     6.6898     1.1766     2.9083 
   H  27    4.8989     5.0104     2.6200     0.6201     5.8193     4.3433 
   H  28    6.6090     2.8442     1.1766     3.0634     4.6842     3.0148 
   H  29    7.4786     3.5192     1.6200     3.6200     5.4428     3.8242 
   H  30    7.4244     4.0841     1.1767     3.0634     5.9015     4.2047 
   H  31    1.0000     6.3495     7.2448     5.9968     5.1320     5.3902 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.6457     0.0000 
   C  10    1.0000     2.0000     1.7320     0.0000 
   C  11    1.7320     3.4641     1.0000     2.0000     0.0000 
   C  12    1.7320     3.0000     2.0000     1.0000     1.7320     0.0000 
   C  13    2.0000     3.6055     1.7320     1.7320     1.0000     1.0000 
   C  14    3.4641     1.7321     4.3589     3.6056     5.1962     4.5826 
   C  15    3.0000     4.5826     2.0000     3.6055     1.7321     3.4641 
   H  16    1.6200     0.8743     2.2901     2.2901     3.2380     3.2380 
   H  17    1.4156     0.6200     2.4059     1.4332     3.1022     2.4267 
   H  18    2.1829     0.6200     3.1512     2.1944     3.8917     3.1671 
   H  19    1.4158     2.8292     0.6201     2.2901     1.4158     2.6200 
   H  20    1.4158     1.7733     2.2901     0.6201     2.6200     1.4158 
   H  21    2.8292     1.4158     3.5191     3.3533     4.4726     4.3433 
   H  22    2.2901     3.3533     2.6200     1.4158     2.2901     0.6201 
   H  23    2.2901     1.8396     2.6200     3.1407     3.6200     4.0130 
   H  24    3.1995     1.5201     4.1517     3.1880     4.9156     4.1339 
   H  25    4.0130     2.2901     4.9340     4.0601     5.7415     5.0104 
   H  26    3.8121     2.1114     4.6403     4.0750     5.5322     5.0675 
   H  27    3.3533     4.8212     3.1408     2.8292     2.2901     1.8397 
   H  28    2.4825     4.0019     1.4956     3.1879     1.5201     3.1995 
   H  29    3.3533     4.8212     2.3716     4.0601     2.2901     4.0130 
   H  30    3.5505     5.1724     2.5558     4.0750     2.1115     3.8121 
   H  31    5.2708     4.6973     6.1458     4.4180     6.2847     4.6093 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.2915     0.0000 
   C  15    2.6458     6.2450     0.0000 
   H  16    3.6200     2.2146     4.0601     0.0000 
   H  17    3.1102     2.1829     4.3998     1.2868     0.0000 
   H  18    3.8982     1.4155     5.1245     1.4767     0.7971     0.0000 
   H  19    2.2901     4.4727     1.7732     2.2901     2.7170     3.3947 
   H  20    2.2901     3.2069     4.2101     2.2901     1.1541     1.7992 
   H  21    4.8212     1.4158     5.2100     1.2347     2.0354     1.6620 
   H  22    1.4158     4.8212     4.0131     3.7058     2.7467     3.4185 
   H  23    4.2100     2.7431     4.0131     1.0000     2.2860     2.3980 
   H  24    4.9081     0.6200     6.1023     2.2093     1.8217     1.0254 
   H  25    5.7745     0.6200     6.8429     2.8292     2.6726     1.8777 
   H  26    5.7166     0.6200     6.4446     2.3868     2.6420     1.9300 
   H  27    1.4158     6.4222     3.6201     4.9592     4.2619     5.0067 
   H  28    2.5121     5.6452     0.6200     3.4508     3.8559     4.5587 
   H  29    3.2380     6.4222     0.6200     4.2100     4.7108     5.3939 
   H  30    2.9083     6.8485     0.6200     4.6723     4.9616     5.7016 
   H  31    5.5888     4.7273     7.9844     5.5541     4.3214     4.1743 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8060     0.0000 
   H  21    3.4641     3.1864     0.0000 
   H  22    3.2401     1.6200     4.7432     0.0000 
   H  23    2.3716     3.2380     1.3800     4.5380     0.0000 
   H  24    4.3483     2.7290     1.7478     4.3206     2.9283     0.0000 
   H  25    5.0728     3.6055     2.0033     5.1927     3.3533     0.8768 
   H  26    4.6766     3.7269     1.3126     5.3469     2.6913     1.2399 
   H  27    3.6740     3.2380     6.1235     1.7320     5.6083     5.9661 
   H  28    1.1752     3.7712     4.5920     3.7870     3.3953     5.5217 
   H  29    2.0000     4.6469     5.2915     4.5802     4.0130     6.3362 
   H  30    2.3825     4.6901     5.8285     4.3171     4.6314     6.6899 
   H  31    6.6722     3.8664     5.7519     4.2127     6.5368     4.1438 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    6.8428     6.9039     0.0000 
   H  28    6.2471     5.8323     3.6728     0.0000 
   H  29    7.0323     6.5659     4.2400     0.8768     0.0000 
   H  30    7.4426     7.0582     3.6728     1.2399     0.8768     0.0000 
   H  31    4.5693     5.3191     5.6976     7.6022     8.4698     8.3950 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.3859142856
   O   3   -0.4914491103
   O   4   -0.5032860400
   N   5   -0.3162078700
   C   6    0.0926914321
   C   7   -0.0142581786
   C   8    0.0258251992
   C   9   -0.0106437960
   C  10   -0.0524036742
   C  11    0.1616030752
   C  12   -0.0161835806
   C  13    0.1584529050
   C  14   -0.0156855872
   C  15    0.0789621959
   H  16    0.0656239939
   H  17    0.0452552109
   H  18    0.0452552109
   H  19    0.0658781138
   H  20    0.0622264466
   H  21    0.1217353822
   H  22    0.0655244691
   H  23    0.2102868929
   H  24    0.0388091825
   H  25    0.0388091825
   H  26    0.0388091825
   H  27    0.2922977025
   H  28    0.0659954482
   H  29    0.0659954482
   H  30    0.0659954482
   H  31    0.1453996612


BOND ANGLES
   6    2   23   C3   O3   HO    120.001
  11    3   15  Car   O3   C3    120.001
  13    4   27  Car   O3   HO    119.997
   8    5   14   C3   N3   C3    119.998
   8    5   21   C3   N3   HC    120.002
  14    5   21   C3   N3   HC    120.000
   2    6    7   O3   C3  Car    120.001
   2    6    8   O3   C3   C3    119.999
   2    6   16   O3   C3   HC     59.999
   7    6    8  Car   C3   C3    120.001
   7    6   16  Car   C3   HC    179.974
   8    6   16   C3   C3   HC     59.999
   6    7    9   C3  Car  Car    120.001
   6    7   10   C3  Car  Car    120.001
   9    7   10  Car  Car  Car    119.999
   5    8    6   N3   C3   C3    120.001
   5    8   17   N3   C3   HC    159.996
   5    8   18   N3   C3   HC     79.997
   6    8   17   C3   C3   HC     80.004
   6    8   18   C3   C3   HC    160.002
  17    8   18   HC   C3   HC     79.999
   7    9   11  Car  Car  Car    120.001
   7    9   19  Car  Car   HC    120.002
  11    9   19  Car  Car   HC    119.997
   7   10   12  Car  Car  Car    120.001
   7   10   20  Car  Car   HC    120.002
  12   10   20  Car  Car   HC    119.997
   3   11    9   O3  Car  Car    120.001
   3   11   13   O3  Car  Car    119.999
   9   11   13  Car  Car  Car    120.001
  10   12   13  Car  Car  Car    120.001
  10   12   22  Car  Car   HC    119.997
  13   12   22  Car  Car   HC    120.002
   4   13   11   O3  Car  Car    120.001
   4   13   12   O3  Car  Car    120.001
  11   13   12  Car  Car  Car    119.999
   5   14   24   N3   C3   HC     90.004
   5   14   25   N3   C3   HC    179.974
   5   14   26   N3   C3   HC     89.996
  24   14   25   HC   C3   HC     90.000
  24   14   26   HC   C3   HC    179.974
  25   14   26   HC   C3   HC     90.000
   3   15   28   O3   C3   HC     89.996
   3   15   29   O3   C3   HC    179.974
   3   15   30   O3   C3   HC     90.004
  28   15   29   HC   C3   HC     90.000
  28   15   30   HC   C3   HC    179.974
  29   15   30   HC   C3   HC     90.000


TORSION ANGLES
  23    2    6    7    179.974
  23    2    6    8      0.026
  23    2    6   16      0.026
  15    3   11    9      0.026
  15    3   11   13    179.974
  11    3   15   28      0.026
  11    3   15   29      0.026
  11    3   15   30    179.974
  27    4   13   11    179.974
  27    4   13   12      0.026
  14    5    8    6    179.974
  14    5    8   17      0.026
  14    5    8   18      0.026
  21    5    8    6      0.026
  21    5    8   17    179.974
  21    5    8   18    179.974
   8    5   14   24      0.026
   8    5   14   25    179.974
   8    5   14   26    179.974
  21    5   14   24    179.974
  21    5   14   25      0.026
  21    5   14   26      0.026
   2    6    7    9      0.026
   2    6    7   10    179.974
   8    6    7    9    179.974
   8    6    7   10      0.026
  16    6    7    9    180.000
  16    6    7   10    180.000
   2    6    8    5      0.026
   2    6    8   17    179.974
   2    6    8   18    179.974
   7    6    8    5    179.974
   7    6    8   17      0.026
   7    6    8   18      0.026
  16    6    8    5      0.026
  16    6    8   17    179.974
  16    6    8   18    179.974
   6    7    9   11    179.974
   6    7    9   19      0.026
  10    7    9   11      0.026
  10    7    9   19    179.974
   6    7   10   12    179.974
   6    7   10   20      0.026
   9    7   10   12      0.026
   9    7   10   20    179.974
   7    9   11    3    179.974
   7    9   11   13      0.026
  19    9   11    3      0.026
  19    9   11   13    179.974
   7   10   12   13      0.026
   7   10   12   22    179.974
  20   10   12   13    179.974
  20   10   12   22      0.026
   3   11   13    4      0.026
   3   11   13   12    179.974
   9   11   13    4    179.974
   9   11   13   12      0.026
  10   12   13    4    179.974
  10   12   13   11      0.026
  22   12   13    4      0.026
  22   12   13   11    179.974


CHIRAL ATOMS
  22   12   13   11    179.974