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4-[4-(dimethylamino)benzylidene]-2-methyl-1,3-oxazol-5(4H)-one

4-[4-(dimethylamino)benzylidene]-2-methyl-1,3-oxazol-5(4H)-one ID: BBC/388
CAS:1787-23-1
Supplier:Aronis

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SMILES:C\1(=C/c2ccc(N(C)C)cc2)/N=C(OC1=O)C	
FORMULA: C13H14N2O2
MASS: 230.2625
EXACT MASS: 230.1055277
INTERATOMIC DISTANCES

              C   1      N   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.3339     0.0000 
   C   3    1.3318     2.1478     0.0000 
   O   4    2.1541     2.1445     1.3273     0.0000 
   C   5    2.1562     1.3238     2.1502     1.3287     0.0000 
   C   6    1.3287     2.3760     2.3738     3.4430     3.4443     0.0000 
   O   7    2.3758     3.4429     1.3337     2.3681     3.4420     2.9039 
   C   8    4.7980     4.7585     6.1205     6.7737     6.0592     3.9920 
   N   9    6.1012     5.9528     7.4294     8.0227     7.2206     5.3248 
   C  10    2.2959     2.7774     3.5566     4.4246     4.0651     1.3262 
   C  11    3.9962     3.6700     5.3219     5.7771     4.9180     3.5251 
   C  12    4.6042     4.9350     5.8476     6.7259     6.2568     3.5154 
   C  13    2.6633     2.4501     3.9895     4.4968     3.7539     2.3101 
   C  14    3.5107     4.1099     4.6680     5.6645     5.3902     2.2958 
   C  15    3.4395     2.3589     3.4344     2.3654     1.3242     4.6782 
   C  16    7.0308     7.0542     8.3342     9.0540     8.3536     6.0867 
   C  17    6.6577     6.2470     7.9831     8.3841     7.4167     6.0990 

              O   7      C   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    6.8864     0.0000 
   N   9    8.2183     1.3328     0.0000 
   C  10    4.2244     2.6658     3.9986     0.0000 
   C  11    6.2753     1.3329     2.3083     2.3092     0.0000 
   C  12    6.3780     1.3333     2.3091     2.3084     2.3092     0.0000 
   C  13    4.9588     2.3084     3.5261     1.3333     1.3329     2.6658 
   C  14    5.0883     2.3092     3.5270     1.3329     2.6667     1.3329 
   C  15    4.6764     6.7543     7.7899     5.1140     5.4984     7.1607 
   C  16    8.9835     2.2958     1.3221     4.7934     3.5138     2.6549 
   C  17    8.9181     2.3019     1.3250     4.8005     2.6616     3.5196 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    2.3092     0.0000 
   C  15    4.5274     6.4454     0.0000 
   C  16    4.6042     3.9878     9.0098     0.0000 
   C  17    3.9945     4.6111     7.7686     2.2957     0.0000 



ATOMIC CHARGES
   C   1    0.1598479683
   N   2   -0.2084794466
   C   3    0.3647064845
   O   4   -0.4058632816
   C   5    0.2097861220
   C   6    0.0258103160
   O   7   -0.2427348671
   C   8    0.0479372792
   N   9   -0.3040652526
   C  10    0.0017929027
   C  11    0.0145191608
   C  12    0.0145191608
   C  13    0.0013195786
   C  14    0.0013195786
   C  15    0.0951132152
   C  16    0.1122355406
   C  17    0.1122355406


BOND ANGLES
   2    1    3   N2   C2   C2    107.358
   2    1    6   N2   C2   C2    126.336
   3    1    6   C2   C2   C2    126.306
   1    2    5   C2   N2   C2    108.446
   1    3    4   C2   C2   O3    108.204
   1    3    7   C2   C2   O2    126.075
   4    3    7   O3   C2   O2    125.721
   3    4    5   C2   O3   C2    108.102
   2    5   15   N2   C2   C3    125.956
   2    5    4   N2   C2   O3    107.890
   4    5   15   O3   C2   C3    126.154
   1    6   10   C2   C2  Car    119.707
   9    8   12  Npl  Car  Car    120.014
  11    8   12  Car  Car  Car    120.012
   9    8   11  Npl  Car  Car    119.974
   8    9   16  Car  Npl   C3    119.703
   8    9   17  Car  Npl   C3    120.014
  16    9   17   C3  Npl   C3    120.283
   6   10   13   C2  Car  Car    120.595
   6   10   14   C2  Car  Car    119.393
  13   10   14  Car  Car  Car    120.012
   8   11   13  Car  Car  Car    119.976
   8   12   14  Car  Car  Car    120.012
  10   13   11  Car  Car  Car    120.012
  10   14   12  Car  Car  Car    119.976


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    6    179.974
   4    3    1    2      0.026
   4    3    1    6    179.974
   7    3    1    2    179.974
   7    3    1    6      0.026
   5    4    3    1      0.026
   5    4    3    7    179.974
  15    5    2    1    179.974
   4    5    2    1      0.026
  10    6    1    2      0.026
  10    6    1    3    179.974
   9    8   12   14    179.974
  11    8   12   14      0.026
  16    9    8   12      0.026
  16    9    8   11    179.974
  17    9    8   12    179.974
  17    9    8   11      0.026
  13   10    6    1      0.026
  14   10    6    1    179.974
   8   11   13   10      0.026
   8   12   14   10      0.026
  11   13   10    6    179.974
  11   13   10   14      0.026
  12   14   10    6    179.974
  12   14   10   13      0.026
   2    5    4    3      0.026
  15    5    4    3    179.974
  13   11    8   12      0.026
  13   11    8    9    179.974