Mrv1652305271900242D          

 13 13  0  0  0  0            999 V2000
   16.1043   -5.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9621   -3.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -3.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9621   -5.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -5.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2477   -4.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -5.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8187   -6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2477   -6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2477   -3.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8187   -7.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2477   -7.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -7.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023822

> <DATABASE_NAME>
foodb

> <SMILES>
NC(CC1=CC=CC=C1O)C(O)=O

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

> <INCHI_KEY>
WRFPVMFCRNYQNR-UHFFFAOYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.761927292784808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-1.4883343211860007

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.560946219391283

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0057737104028144

> <JCHEM_PKA_STRONGEST_BASIC>
8.880857476560996

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.097200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tyrosine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023822

> <GENERIC_NAME>
o-Tyrosine

$$$$