Mrv1652309272007422D          

 13 13  0  0  0  0            999 V2000
10000.336710000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0515 9999.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.764210000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4769 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.764210001.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0515 9999.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4830 9998.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.624610000.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.910110000.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.195610000.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1955 9999.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9100 9998.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6246 9999.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1  8  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000060

> <DATABASE_NAME>
M2MDB

> <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-/m0/s1

> <INCHI_KEY>
OUYCCCASQSFEME-QMMMGPOBSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.011281585436166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.792157836784154

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9998472511533611

> <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>
L-tyrosine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00158

> <GENERIC_NAME>
L-Tyrosine

$$$$