Mrv0541 02241220252D          

 17 18  0  0  0  0            999 V2000
   -2.7242    0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    0.1155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.7508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.5556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009641

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC(CN1C(=O)C(Cl)Cl)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3

> <INCHI_KEY>
MCNOFYBITGAAGM-UHFFFAOYSA-N

> <FORMULA>
C11H13Cl2NO3

> <MOLECULAR_WEIGHT>
278.132

> <EXACT_MASS>
277.027248701

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.37603043035955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-one

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.912275062333333

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.445990573587856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4287922062129934

> <JCHEM_POLAR_SURFACE_AREA>
42.68

> <JCHEM_REFRACTIVITY>
64.6569

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furilazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oxazolidine, 3-(dichloroacetyl)-5-(2-furanyl)-2,2-dimethyl-, (5R)-

> <CAS>
121776-57-6

$$$$