Mrv0541 02231218562D          

 13 13  0  0  0  0            999 V2000
    2.4488   -6.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -7.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -7.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -7.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -5.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -3.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -3.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -4.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -2.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -3.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001119

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(CCC(O)=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)

> <INCHI_KEY>
STZOZPPVGWNSMC-UHFFFAOYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.128114422753406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-4-(pyridin-3-yl)butanoic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.8030824915921306

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.239066875021791

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8372639742358543

> <JCHEM_PKA_STRONGEST_BASIC>
4.768085114205285

> <JCHEM_POLAR_SURFACE_AREA>
70.42000000000002

> <JCHEM_REFRACTIVITY>
45.9262

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-4-(pyridin-3-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001119

> <GENERIC_NAME>
4-Hydroxy-4-(3-pyridyl)-butanoic acid

> <SYNONYMS>
4-(3-pyridyl)-4-hydroxybutyrate; 4-(3-pyridyl)-4-hydroxybutyric acid; 4-Hydroxy-4-(3-pyridyl)-butanoate; 4-hydroxy-4-(3-pyridyl)-butanoic acid; gamma-(3-pyridyl)-gamma-hydroxybutyrate; gamma-(3-pyridyl)-gamma-hydroxybutyric acid

$$$$