Mrv1652306031605462D          

 11 11  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011822

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC(CCl)(CBr)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6BrClN2O2/c6-1-5(2-7)3(10)8-4(11)9-5/h1-2H2,(H2,8,9,10,11)

> <INCHI_KEY>
BUUDGFAFKIZPSR-UHFFFAOYSA-N

> <FORMULA>
C5H6BrClN2O2

> <MOLECULAR_WEIGHT>
241.47

> <EXACT_MASS>
239.930118

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
17.369295453126853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(bromomethyl)-4-(chloromethyl)-4H-imidazole-2,5-diol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.6055736333333332

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.386242607238813

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7675337231964168

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3413695102344514

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
43.4696

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(bromomethyl)-5-(chloromethyl)imidazole-2,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bromo-3-chloro-5,5-dimethylhydantoin, 1-

> <CAS>
32718-18-6

> <SYNONYMS>
Bromochloro-5,5-dimethylimidazolidine-2,4-dione

$$$$