Mrv0541 02241204312D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0755

> <DATABASE_NAME>
t3db

> <SMILES>
BrC#N

> <INCHI_IDENTIFIER>
InChI=1S/CBrN/c2-1-3

> <INCHI_KEY>
ATDGTVJJHBUTRL-UHFFFAOYSA-N

> <FORMULA>
CBrN

> <MOLECULAR_WEIGHT>
105.921

> <EXACT_MASS>
104.921411652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.27607135975474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbononitridic bromide

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.675620973

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
15.390800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanogen bromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0755

> <NAME>
Cyanogen bromide

> <CAS>
506-68-3

> <SYNONYMS>
Bromine cyanide; Bromine monocyanide; Bromocyan; Bromocyane; Bromocyanide; Bromocyanogen; Campilit; CNBr; Cyanic bromide; Cyanobromide; Cyanogen monobromide

> <TYPES>
Inorganic Compound; Organic Compound; Cyanide Compound; Nitrile; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

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