Mrv0541 05061305532D
8 7 0 0 0 0 999 V2000
0.8250 -0.8250 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
0.8250 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 1 1 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 2 1 0 0 0 0
8 2 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0031333
> <DATABASE_NAME>
hmdb
> <SMILES>
FC(F)(F)C(F)(F)Cl
> <INCHI_IDENTIFIER>
InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8
> <INCHI_KEY>
RFCAUADVODFSLZ-UHFFFAOYSA-N
> <FORMULA>
C2ClF5
> <MOLECULAR_WEIGHT>
154.466
> <EXACT_MASS>
153.960868732
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
6.861839332388766
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-chloro-1,1,2,2,2-pentafluoroethane
> <ALOGPS_LOGP>
2.41
> <JCHEM_LOGP>
2.2884040129999996
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
17.703999999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.65e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
chloropentafluoroethane
> <JCHEM_VEBER_RULE>
1
$$$$