Mrv1652303102016512D          

  9  8  0  0  0  0            999 V2000
    3.5942  -12.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086  -12.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231  -12.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376  -12.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521  -12.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666  -12.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086  -11.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8811  -12.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666  -11.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB029341

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)

> <INCHI_KEY>
KMXXSJLYVJEBHI-UHFFFAOYSA-N

> <FORMULA>
C4H9N3O2

> <MOLECULAR_WEIGHT>
131.1332

> <EXACT_MASS>
131.069476547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.493162763286698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamimidamidopropanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-2.889204979082051

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9836477892739883

> <JCHEM_PKA_STRONGEST_BASIC>
12.617530902860116

> <JCHEM_POLAR_SURFACE_AREA>
99.19999999999999

> <JCHEM_REFRACTIVITY>
41.4174

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-guanidinopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029341

> <GENERIC_NAME>
beta-Guanidinopropionic acid

$$$$