Mrv1572004221603272D          

  8  8  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016998

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

> <INCHI_KEY>
ZBTMRBYMKUEVEU-UHFFFAOYSA-N

> <FORMULA>
C7H7Br

> <MOLECULAR_WEIGHT>
171.037

> <EXACT_MASS>
169.973113

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
14.39704596220966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromo-4-methylbenzene

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.255419830666667

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.722

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-bromotoluene

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Bromotoluene

> <CAS>
106-38-7

$$$$