Mrv1652310011600372D          

 10 10  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000875

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1CC(=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-4H,5H2,1H3,(H,9,10)

> <INCHI_KEY>
YCABHAGDPZAUBJ-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.154

> <EXACT_MASS>
139.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.106180279160876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1,2-dihydropyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-2.4409881280144208

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6336908138612425

> <JCHEM_PKA_STRONGEST_BASIC>
8.720402243037817

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
39.185

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trigonellin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000875

> <GENERIC_NAME>
Trigonelline

> <SYNONYMS>
1-Methyl-3-pyridiniumcarboxylate; 1-Methylpyridinio-3-carboxylate; 3-carboxy-1-methyl-Pyridinium hydroxide inner salt; 3-Carboxy-1-methylpyridinium hydroxide inner salt; Betain nicotinate; Betaine nicotinate; Caffearin; Caffearine; Coffearin; Coffearine; Gynesine; N'-Methylnicotinate; N'-Methylnicotinic acid; N-Methylnicotinate; N-Methylnicotinic acid; Nicotinic acid N-methylbetaine; Trigenelline; Trigenolline; Trigonellin; Trigonelline

$$$$