135
  Mrv0541 02231214282D          

 13 13  0  0  1  0            999 V2000
    3.7934    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3644   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  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_AVERAGE_POLARIZABILITY>
18.011281585413425

> <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

$$$$
