Mrv1652305271900102D          

 14 14  0  0  0  0            999 V2000
   15.3793   -8.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6648   -9.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8082   -8.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0937   -9.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0937   -9.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8082   -7.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6648   -9.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3793  -10.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5227   -7.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0937   -7.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9503  -10.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3793  -11.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5227   -6.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2371   -7.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  5  1  0  0  0  0
  6 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022140

> <DATABASE_NAME>
foodb

> <SMILES>
NC(CC1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)

> <INCHI_KEY>
WTDRDQBEARUVNC-UHFFFAOYSA-N

> <FORMULA>
C9H11NO4

> <MOLECULAR_WEIGHT>
197.1879

> <EXACT_MASS>
197.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.079841092462985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-1.7921814507627933

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.686049362161093

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.650696949850563

> <JCHEM_PKA_STRONGEST_BASIC>
9.055027392905787

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
49.0781

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',4'-dihydroxyphenylalanine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022140

> <GENERIC_NAME>
DL-DOPA

$$$$