Mrv1652308011704192D
9 9 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
-0.0000 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
0.0000 0.8250 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
0.7145 1.2375 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
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
7 4 1 0 0 0 0
7 5 1 0 0 0 0
7 6 1 0 0 0 0
8 6 2 0 0 0 0
9 6 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0094697
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)N1CCCCC1
> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)
> <INCHI_KEY>
DNUTZBZXLPWRJG-UHFFFAOYSA-N
> <FORMULA>
C6H11NO2
> <MOLECULAR_WEIGHT>
129.159
> <EXACT_MASS>
129.078978598
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
13.421270473145393
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
piperidine-1-carboxylic acid
> <ALOGPS_LOGP>
0.96
> <JCHEM_LOGP>
0.7408270149999994
> <ALOGPS_LOGS>
0.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3550053461967275
> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006
> <JCHEM_REFRACTIVITY>
33.2558
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.01e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
piperidine-1-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$