Mrv1652306031608282D          

  9  8  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   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
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044678

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CCCCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)

> <INCHI_KEY>
XWWKSLXUVZVGSP-UHFFFAOYSA-N

> <FORMULA>
C6H11ClO2

> <MOLECULAR_WEIGHT>
150.6

> <EXACT_MASS>
150.0447573

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.450968201098295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chlorohexanoic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.7288093670000002

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.45706566897611

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
36.0533

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanoic acid, 6-chloro-

> <JCHEM_VEBER_RULE>
1

> <NAME>
6-chlorohexanoic acid

> <CAS>
4224-62-8

$$$$