Mrv1652305171818282D
9 9 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 C 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
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 N 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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 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
1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 3 1 0 0 0 0
9 1 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022415
> <DATABASE_NAME>
foodb
> <SMILES>
OC(=O)C1=NCCCC1
> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)
> <INCHI_KEY>
GEJXSVNGWOSZPC-UHFFFAOYSA-N
> <FORMULA>
C6H9NO2
> <MOLECULAR_WEIGHT>
127.1412
> <EXACT_MASS>
127.063328537
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
12.836279738869656
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5,6-tetrahydropyridine-2-carboxylic acid
> <ALOGPS_LOGP>
0.65
> <JCHEM_LOGP>
0.9737831613333332
> <ALOGPS_LOGS>
-1.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.088259725140425
> <JCHEM_PKA_STRONGEST_BASIC>
1.8931989193157819
> <JCHEM_POLAR_SURFACE_AREA>
49.660000000000004
> <JCHEM_REFRACTIVITY>
32.4398
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.18e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-piperideine-2-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022415
> <GENERIC_NAME>
D-1-Piperideine-2-carboxylic acid
$$$$