Mrv1572004221603282D          

 16 15  0  0  0  0            999 V2000
    1.0442   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -2.6019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -0.1269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    2.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  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>
CHEM017027

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl2O3.C2H7N/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-3-2/h1-3H,4H2,(H,11,12);3H,1-2H3

> <INCHI_KEY>
IUQJDHJVPLLKFL-UHFFFAOYSA-N

> <FORMULA>
C10H13Cl2NO3

> <MOLECULAR_WEIGHT>
266.12

> <EXACT_MASS>
265.0272487

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.278179285332342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dichlorophenoxy)acetic acid; dimethylamine

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.5016472113333332

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.810420026032979

> <JCHEM_PKA_STRONGEST_BASIC>
-4.943780211535926

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylamine; rhodia

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4-D, Dimethylamine salt

> <CAS>
2008-39-1

$$$$