Creatinine.mol
  Mrv1652305271900062D          

  8  8  0  0  0  0            999 V2000
    0.0711   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021814

> <DATABASE_NAME>
foodb

> <SMILES>
CN1CC(=O)NC1=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

> <INCHI_KEY>
DDRJAANPRJIHGJ-UHFFFAOYSA-N

> <FORMULA>
C4H7N3O

> <MOLECULAR_WEIGHT>
113.1179

> <EXACT_MASS>
113.058911861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.740687612806514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-imino-1-methylimidazolidin-4-one

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.0644828886666666

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.26769100897764

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.211472429534721

> <JCHEM_PKA_STRONGEST_BASIC>
4.962204420289506

> <JCHEM_POLAR_SURFACE_AREA>
56.190000000000005

> <JCHEM_REFRACTIVITY>
38.8128

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
creatinina

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021814

> <GENERIC_NAME>
Creatinine

$$$$