Mrv1652309042000292D          

 10  9  0  0  0  0            999 V2000
   31.2515  -24.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5404  -25.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7875  -24.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0764  -25.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3653  -24.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6124  -25.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9013  -24.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1484  -25.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5404  -26.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9013  -23.9442    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB002246

> <DATABASE_NAME>
foodb

> <SMILES>
NC(=N)NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)

> <INCHI_KEY>
TUHVEAJXIMEOSA-UHFFFAOYSA-N

> <FORMULA>
C5H11N3O2

> <MOLECULAR_WEIGHT>
145.1597

> <EXACT_MASS>
145.085126611

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.705032842824645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(diaminomethylidene)amino]butanoic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-2.654531034416961

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.23994567518324

> <JCHEM_PKA_STRONGEST_BASIC>
12.068589169762964

> <JCHEM_POLAR_SURFACE_AREA>
101.69999999999999

> <JCHEM_REFRACTIVITY>
35.879599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(diaminomethylidene)amino]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002246

> <GENERIC_NAME>
4-(1-Guanidino)butyric acid

$$$$