Mrv1572004191604132D          

  9  8  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014832

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)C(Br)(Br)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Br2N2O2/c4-3(5,1(6)8)2(7)9/h(H2,6,8)(H2,7,9)

> <INCHI_KEY>
SWHQVMGRXIYDSF-UHFFFAOYSA-N

> <FORMULA>
C3H4Br2N2O2

> <MOLECULAR_WEIGHT>
259.885

> <EXACT_MASS>
257.863953

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
15.389192270482505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dibromopropanediimidic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-4.265515509559565

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-4.989396471792618

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.520912349845271

> <JCHEM_PKA_STRONGEST_BASIC>
11.633311792575252

> <JCHEM_POLAR_SURFACE_AREA>
88.16000000000001

> <JCHEM_REFRACTIVITY>
60.0944

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromopropanediimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanediamide, 2,2-dibromo-

> <CAS>
73003-80-2

$$$$