Mrv0541 02231218522D          

 12 12  0  0  0  0            999 V2000
    2.4213   -5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -4.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -6.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -6.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -6.0636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -2.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -1.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -2.7635    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  2  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 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035029

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CCCC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)

> <INCHI_KEY>
MFYZACBRKCFXDV-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.308775120633193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.2539942696906714

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.060759846701087

> <JCHEM_PKA_STRONGEST_BASIC>
4.99736545377264

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
44.4107

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Pyridinebutanoic acid

> <CAS>
477251-67-5

$$$$