Structure #1
  Mrv0541 02241207002D          

  8  9  0  0  0  0            999 V2000
    1.9053    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000974

> <DATABASE_NAME>
M2MDB

> <SMILES>
BrC1=CC2OC2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H

> <INCHI_KEY>
FVTNDWDQRAAPCD-UHFFFAOYSA-N

> <FORMULA>
C6H5BrO

> <MOLECULAR_WEIGHT>
173.007

> <EXACT_MASS>
171.952377429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.838836999734326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.356936083

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.262807081544862

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
36.5863

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromobenzene 3,4-oxide

> <JCHEM_VEBER_RULE>
1

> <MET_ID>
ECMDB20126

> <GENERIC_NAME>
Bromobenzene-3,4-oxide

$$$$