Mrv1572004191604222D          

  8  7  0  0  0  0            999 V2000
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015193

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)NNC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N4O2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8)

> <INCHI_KEY>
ULUZGMIUTMRARO-UHFFFAOYSA-N

> <FORMULA>
C2H6N4O2

> <MOLECULAR_WEIGHT>
118.096

> <EXACT_MASS>
118.049075449

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.867254619715528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(C-hydroxycarbonimidoyl)amino]carbamimidic acid

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-3.693473313382203

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-1.6522016135221191

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8228847939207116

> <JCHEM_PKA_STRONGEST_BASIC>
15.30102999582856

> <JCHEM_POLAR_SURFACE_AREA>
112.22000000000001

> <JCHEM_REFRACTIVITY>
67.7882

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biurea

> <JCHEM_VEBER_RULE>
0

> <NAME>
9,10-Anthracenedione, 1-amino-2,4-dibromo-

> <CAS>
81-49-2

> <SYNONYMS>
(carbamoylamino)urea; 1-Amino-2,4-dibromoanthraquinone; Biurea

$$$$