Mrv1572004191601192D          

 16 15  0  0  0  0            999 V2000
   -1.4839    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -1.5231    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    1.7769    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004378

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC.COC1=C(Cl)C=CC(Cl)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl2O3.C2H7N/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-3-2/h2-3H,1H3,(H,11,12);3H,1-2H3

> <INCHI_KEY>
JDRFUUBRGGDEIZ-UHFFFAOYSA-N

> <FORMULA>
C10H13Cl2NO3

> <MOLECULAR_WEIGHT>
266.12

> <EXACT_MASS>
265.0272487

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.059561168868914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-dichloro-2-methoxybenzoic acid; dimethylamine

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.6812468110000003

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.542420597450474

> <JCHEM_PKA_STRONGEST_BASIC>
-4.952773309204579

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.387

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicamba; dimethylamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dimethylamine dicamba

> <CAS>
2300-66-5

$$$$