Mrv0541 02241222362D
9 8 0 0 0 0 999 V2000
-1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.0725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 9 3 0 0 0 0
2 1 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
4 7 2 0 0 0 0
4 6 1 0 0 0 0
5 3 1 0 0 0 0
2 5 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00784
> <DATABASE_NAME>
YMDB
> <SMILES>
NC(CCC(O)=O)C#N
> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)
> <INCHI_KEY>
DXWQLTOXWVWMOH-UHFFFAOYSA-N
> <FORMULA>
C5H8N2O2
> <MOLECULAR_WEIGHT>
128.1292
> <EXACT_MASS>
128.05857751
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
12.354465838859479
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-amino-4-cyanobutanoic acid
> <ALOGPS_LOGP>
-2.87
> <JCHEM_LOGP>
-3.1088907333406812
> <ALOGPS_LOGS>
-0.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1981434710498795
> <JCHEM_PKA_STRONGEST_BASIC>
6.705573929709776
> <JCHEM_POLAR_SURFACE_AREA>
87.10999999999999
> <JCHEM_REFRACTIVITY>
30.267
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.52e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-amino-4-cyanobutyric acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00784
> <GENERIC_NAME>
gamma-amino-gamma-cyanobutanoic acid
> <SYNONYMS>
4-Amino-4-cyanobutanoic acid; 4-amino-4-cyanobutyric acid; gamma-Amino-gamma-cyanobutanoate
$$$$