Mrv2104 06072104262D          

 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  1  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  2  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000836

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1CCC=C(C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)

> <INCHI_KEY>
DNJFTXKSFAMXQF-UHFFFAOYSA-N

> <FORMULA>
C7H11NO2

> <MOLECULAR_WEIGHT>
141.17

> <EXACT_MASS>
141.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006909260697081976

> <JCHEM_AVERAGE_POLARIZABILITY>
14.893556170768797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-2.459479829911296

> <ALOGPS_LOGS>
0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.589299986919647

> <JCHEM_PKA_STRONGEST_BASIC>
9.111089325162386

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
39.0919

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arecaidine

> <JCHEM_VEBER_RULE>
0

$$$$