Mrv0541 02241222372D          

 13 13  0  0  1  0            999 V2000
    1.8098    1.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    0.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    0.2233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0953   -0.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03839

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1

> <INCHI_KEY>
OUYCCCASQSFEME-MRVPVSSYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009593146209001091

> <JCHEM_AVERAGE_POLARIZABILITY>
18.05508871589717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.4885940366836234

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.792157836784154

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9998472511533614

> <JCHEM_PKA_STRONGEST_BASIC>
9.185299922384795

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.09720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03839

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01295

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Tyrosine

> <SYNONYMS>
(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid; (R)-3-(p-Hydroxyphenyl)alanine; D-Tyr; D-Tyrosin

$$$$