Mrv1652306031608222D          

  6  6  0  0  0  0            999 V2000
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.2334    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044571

> <DATABASE_NAME>
chemdb

> <SMILES>
BrCC1CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9Br/c6-4-5-2-1-3-5/h5H,1-4H2

> <INCHI_KEY>
FLHFTXCMKFVKRP-UHFFFAOYSA-N

> <FORMULA>
C5H9Br

> <MOLECULAR_WEIGHT>
149.031

> <EXACT_MASS>
147.988763

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.489034696249067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(bromomethyl)cyclobutane

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.2466559883333335

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
30.8388

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(bromomethyl)cyclobutane

> <JCHEM_VEBER_RULE>
1

> <NAME>
(bromomethyl)cyclobutane

> <CAS>
17247-58-4

$$$$