Mrv1572004191602222D          

 13 13  0  0  0  0            999 V2000
    2.1434   -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
    0.7145    2.0625    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
    1.4289   -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
    0.0000    0.0000    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008405

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl2O3/c1-13-5-2-4(3-11)6(9)7(10)8(5)12/h2-3,12H,1H3

> <INCHI_KEY>
LQDPWXPJJUUISU-UHFFFAOYSA-N

> <FORMULA>
C8H6Cl2O3

> <MOLECULAR_WEIGHT>
221.03

> <EXACT_MASS>
219.9693995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
19.069957710183512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dichloro-4-hydroxy-5-methoxybenzaldehyde

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.432600926

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.86490789675651

> <JCHEM_PKA_STRONGEST_BASIC>
-4.902560019742032

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
50.6957

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dichloro-4-hydroxy-5-methoxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,6-Dichlorovanillin

> <CAS>
18268-69-4

$$$$