Mrv0541 04251300592D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    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
    2.1434   -0.4125    0.0000 Cl  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
    0.0000    0.0000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3812

> <DATABASE_NAME>
t3db

> <SMILES>
CC(OC1=CC(Cl)=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)

> <INCHI_KEY>
YNTJKQDWYXUTLZ-UHFFFAOYSA-N

> <FORMULA>
C9H9ClO3

> <MOLECULAR_WEIGHT>
200.619

> <EXACT_MASS>
200.024021861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.98709480870465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-chlorophenoxy)propanoic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.466366777333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.268810247657081

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912084023282915

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.904500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cloprop

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3812

> <NAME>
Cloprop

> <CAS>
101-10-0

> <SYNONYMS>
2-(3-Chlorophenoxy)-propionic acid; 2-(3-Chlorophenoxy)propanoic acid; 3-CPA; 3CP; 3CPA; Amchem 3-CP; DL-2-(m-Chlorophenoxy)Propionic Acid; Fruitone CPA; Metachlorphenprop

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Herbicide; Synthetic Compound

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