Acetylphenylalanine.mol
  Mrv1652305271900222D          

 15 15  0  0  0  0            999 V2000
   -1.6500   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022084

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

> <INCHI_KEY>
CBQJSKKFNMDLON-JTQLQIEISA-N

> <FORMULA>
C11H13NO3

> <MOLECULAR_WEIGHT>
207.2258

> <EXACT_MASS>
207.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.206590010906925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.8964616559999996

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.290533824652414

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.024367585343858

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9831528879816744

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
54.560100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl-L-phenylalanine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022084

> <GENERIC_NAME>
N-Acetyl-L-phenylalanine

$$$$