Mrv1572004221605122D          

 12 11  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  4  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018853

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(O)=NC(O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)

> <INCHI_KEY>
ITMSAWKLJVGBIT-UHFFFAOYSA-N

> <FORMULA>
C5H8Cl3NO3

> <MOLECULAR_WEIGHT>
236.47

> <EXACT_MASS>
234.9569762

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
19.503585727262823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,2-trichloro-1-{[ethoxy(hydroxy)methylidene]amino}ethan-1-ol

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.166956371

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.412108077333594

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5330849364348484

> <JCHEM_PKA_STRONGEST_BASIC>
-4.657986070121946

> <JCHEM_POLAR_SURFACE_AREA>
62.05000000000001

> <JCHEM_REFRACTIVITY>
47.509800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbocloral

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carbocloral

> <CAS>
541-79-7

$$$$