Mrv1533006051513292D          
 
 12 12  0  0  0  0            999 V2000
   16.6451  -10.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9336  -10.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3601  -10.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6486   -9.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9336  -11.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3601  -11.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3635   -8.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6451  -11.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3635   -7.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6486  -12.4865    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.0819   -7.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6486   -7.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017420

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)COC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

> <INCHI_KEY>
SODPIMGUZLOIPE-UHFFFAOYSA-N

> <FORMULA>
C8H7ClO3

> <MOLECULAR_WEIGHT>
186.59

> <EXACT_MASS>
186.0083718

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.245346095859624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-chlorophenoxy)acetic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.8976025349999996

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1395449324524694

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890346208865694

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
43.4106

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sure-set

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Chlorophenoxyacetic acid

> <CAS>
122-88-3

> <SYNONYMS>
2-(4-chlorophenoxy)acetic acid

$$$$