Mrv1533006051505182D          
 
  7  6  0  0  0  0            999 V2000
   15.5930  -10.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3074  -10.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0220  -10.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7365  -10.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4510  -10.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3074   -9.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7365   -9.3642    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
  2  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009244

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)

> <INCHI_KEY>
OHJMTUPIZMNBFR-UHFFFAOYSA-N

> <FORMULA>
C2H5N3O2

> <MOLECULAR_WEIGHT>
103.081

> <EXACT_MASS>
103.038176413

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.471793713102686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(carbamoylamino)formamide

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-1.7087710896666666

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.60747722776979

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.795415354945662

> <JCHEM_PKA_STRONGEST_BASIC>
-8.095367009078142

> <JCHEM_POLAR_SURFACE_AREA>
98.20999999999998

> <JCHEM_REFRACTIVITY>
21.385200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biuret

> <JCHEM_VEBER_RULE>
0

> <NAME>
Imidodicarbonic diamide

> <CAS>
108-19-0

> <SYNONYMS>
1-(carbamoylamino)formamide

$$$$