Mrv0541 02241207422D
10 10 0 0 0 0 999 V2000
-0.9484 0.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9484 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 -0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2884 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 1.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5259 -1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -0.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
M END
> <DATABASE_ID>
FDB011871
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1CNC(C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c8-3-4-1-5(6(9)10)7-2-4/h4-5,7-8H,1-3H2,(H,9,10)
> <INCHI_KEY>
CISMGNUPDUKNQK-UHFFFAOYSA-N
> <FORMULA>
C6H11NO3
> <MOLECULAR_WEIGHT>
145.1564
> <EXACT_MASS>
145.073893223
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
14.435729793438044
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
> <ALOGPS_LOGP>
-3.02
> <JCHEM_LOGP>
-3.598783692909664
> <ALOGPS_LOGS>
-0.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.429952497868236
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7835620558334644
> <JCHEM_PKA_STRONGEST_BASIC>
10.941955498848989
> <JCHEM_POLAR_SURFACE_AREA>
69.56
> <JCHEM_REFRACTIVITY>
34.3658
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.19e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011871
> <GENERIC_NAME>
(2R,4S)-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid
$$$$