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DL-3,4-Dimethylphenylalanine
DL-3,4-Dimethylphenylalanine ID: API-28915
CAS:103957-56-8
Supplier:APIchem

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SMILES:Cc1ccc(C[C@H](N)C(=O)O)cc1C	ChemMol.com
FORMULA: C11H15NO2
MASS: 193.2423
EXACT MASS: 193.1102787
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4289     0.8249     0.0000 
   C   4    2.1827     1.4289     0.8250     0.0000 
   C   5    2.4750     1.6500     1.4289     0.8249     0.0000 
   C   6    3.3000     2.4750     2.1827     1.4289     0.8250     0.0000 
   C   7    3.7806     2.9746     2.4750     1.6500     1.4289     0.8249 
   N   8    3.5961     2.8579     2.1828     1.4290     1.6500     1.4289 
   C   9    4.5934     3.7806     3.3000     2.4750     2.1827     1.4289 
   O  10    5.1521     4.3655     3.7806     2.9746     2.8579     2.1827 
   O  11    4.9500     4.1250     3.7806     2.9746     2.4750     1.6500 
   C  12    2.1828     1.4290     1.6500     1.4289     0.8250     1.4290 
   C  13    1.4290     0.8250     1.4289     1.6500     1.4290     2.1828 
   C  14    1.6501     1.4290     2.1827     2.4750     2.1828     2.8579 

              C   7      N   8      C   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.8250     0.0000 
   C   9    0.8250     1.4290     0.0000 
   O  10    1.4290     1.6500     0.8250     0.0000 
   O  11    1.4289     2.1827     0.8249     1.4289     0.0000 
   C  12    2.1827     2.4750     2.8579     3.5961     2.9746     0.0000 
   C  13    2.8579     2.9746     3.5961     4.2868     3.7806     0.8250 
   C  14    3.5961     3.7806     4.2868     5.0183     4.3655     1.4290 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.8250     0.0000 



ATOMIC CHARGES
   C   1    0.0306970920
   C   2   -0.0258083348
   C   3   -0.0048881582
   C   4   -0.0045490332
   C   5   -0.0204915170
   C   6    0.0569220193
   C   7    0.1986350877
   N   8   -0.1204543706
   C   9    0.3822011774
   O  10   -0.2440385005
   O  11   -0.2440385005
   C  12   -0.0087736267
   C  13   -0.0261004615
   C  14    0.0306871266


BOND ANGLES
   1    2    3   C3  Car  Car    120.002
   1    2   13   C3  Car  Car    119.999
   3    2   13  Car  Car  Car    119.999
   2    3    4  Car  Car  Car    120.002
   3    4    5  Car  Car  Car    120.002
   4    5    6  Car  Car   C3    120.002
   4    5   12  Car  Car  Car    119.999
   6    5   12   C3  Car  Car    119.999
   5    6    7  Car   C3   C3    120.002
   6    7    8   C3   C3   N3    119.999
   6    7    9   C3   C3  Cac    120.002
   8    7    9   N3   C3  Cac    119.999
   7    9   10   C3  Cac O.co2    119.999
   7    9   11   C3  Cac O.co2    120.002
  10    9   11 O.co2  Cac O.co2    119.999
   5   12   13  Car  Car  Car    119.999
   2   13   12  Car  Car  Car    119.999
  12   13   14  Car  Car   C3    119.999
   2   13   14  Car  Car   C3    120.002


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


CHIRAL ATOMS
   3    2   13   14    179.974