Mrv0541 02241205252D          

  8  8  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   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
   -0.0997    0.6294    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
    0.5678    1.9393    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1789

> <DATABASE_NAME>
t3db

> <SMILES>
BrN1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2

> <INCHI_KEY>
PCLIMKBDDGJMGD-UHFFFAOYSA-N

> <FORMULA>
C4H4BrNO2

> <MOLECULAR_WEIGHT>
177.984

> <EXACT_MASS>
176.942541024

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.128604946328839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromopyrrolidine-2,5-dione

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.08120419033333329

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
30.2166

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-bromosuccinimide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1789

> <NAME>
N-Bromosuccinimide

> <CAS>
128-08-5

> <SYNONYMS>
1-Bromo-2,5-pyrrolidine-dione; 1-Bromo-2,5-pyrrolidinedione; 1-Bromopyrrolidine-2,5-dione; Bromosuccinimide; N-bromosuccimide; N-bromsuccinimid; N-bromsuccinimide; NBS; Succinbromide; Succinbromimide; Succinibromimide; Succinimide, N-bromo- (8CI)

> <TYPES>
Organic Compound; Organobromide; Amide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$