Mrv0541 02231219482D          

 13 13  0  0  0  0            999 V2000
   27.0944  -11.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -16.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -11.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9509  -12.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -13.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3799  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3799  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -15.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -13.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9509  -15.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3799  -15.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3799  -14.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9509  -14.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003831

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
JYPHNHPXFNEZBR-UHFFFAOYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.931508369079246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-1.6938762267515608

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.195333656514943

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5683941967049404

> <JCHEM_PKA_STRONGEST_BASIC>
10.14444856349041

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
46.96650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-tyrosine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003831

> <GENERIC_NAME>
Beta-Tyrosine

> <SYNONYMS>
3-Amino-3-(4-hydroxyphenyl)propanoate; 3-Amino-3-(4-hydroxyphenyl)propanoic acid; beta-Tyrosine

$$$$