Mrv1533004181500162D
10 10 0 0 0 0 999 V2000
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 0.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341415
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1CC(O)CC1C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)
> <INCHI_KEY>
FMIPNAUMSPFTHK-UHFFFAOYSA-N
> <FORMULA>
C6H11NO3
> <MOLECULAR_WEIGHT>
145.158
> <EXACT_MASS>
145.073893218
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
14.365811449913318
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
> <ALOGPS_LOGP>
-2.62
> <JCHEM_LOGP>
-3.591998916206618
> <ALOGPS_LOGS>
0.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.847030393773316
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4843092046277553
> <JCHEM_PKA_STRONGEST_BASIC>
9.676438563800792
> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996
> <JCHEM_REFRACTIVITY>
34.676899999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.12e+03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$