Mrv0541 02241223342D
9 9 0 0 0 0 999 V2000
0.8248 -0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0822 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0822 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 0.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3202 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 0.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8248 -0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 -0.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.9899 0.0000 N 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 7 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
M END
> <DATABASE_ID>
NP0046624
> <DATABASE_NAME>
NP-MRD
> <SMILES>
NC1(CCNC1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)
> <INCHI_KEY>
DWAKXSZUASEUHH-UHFFFAOYSA-N
> <FORMULA>
C5H10N2O2
> <MOLECULAR_WEIGHT>
130.1451
> <EXACT_MASS>
130.074227574
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
12.434187022514184
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-aminopyrrolidine-3-carboxylic acid
> <ALOGPS_LOGP>
-3.19
> <JCHEM_LOGP>
-3.8119275102690455
> <ALOGPS_LOGS>
0.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6936267640893865
> <JCHEM_PKA_STRONGEST_BASIC>
10.675745589337184
> <JCHEM_POLAR_SURFACE_AREA>
75.35
> <JCHEM_REFRACTIVITY>
31.334200000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.62e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-aminopyrrolidine-3-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$