753
  Mrv0541 02231214582D          

 10  9  0  0  1  0            999 V2000
    3.0791    0.9760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2882

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)OC(Cl)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H

> <INCHI_KEY>
PIWKPBJCKXDKJR-UHFFFAOYSA-N

> <FORMULA>
C3H2ClF5O

> <MOLECULAR_WEIGHT>
184.492

> <EXACT_MASS>
183.971433418

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.729701728222967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.8359380043333333

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.715466341834886

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.038999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoflurane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2882

> <NAME>
Isoflurane

> <CAS>
26675-46-7

> <SYNONYMS>
1-chloro-2,2,2-Trifluoroethyl difluoromethyl ether; Aerrane; Ethane; Forane; Forene; Isocane; Isoflurano; Isofluranum; Isorane; Terrell

> <TYPES>
Organic Compound; Organochloride; Organofluoride; Drug; Anesthetic, Inhalation; General Anesthetic; Anesthetic; Metabolite; Household Toxin; Synthetic Compound

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