Molecule

ID:8060

General Information
Structure
Molecular Formula
C₃HClF₄O₂
Molecular Mass
180.4854528
Exact Mass
179.96011983
Charge
0
InChI
InChI=1S/C3HClF4O2/c4-3(7,8)2(5,6)1(9)10/h(H,9,10)
InChIKey
XJRMCFMZGRJXEZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(Cl)(F)F)(F)F
Isomeric Smiles
O=C(C(C(Cl)(F)F)(F)F)O
Calculated Properties
JChem
Acid pKa
1.3513005
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.6196567
LogD (pH = 7.4)
-1.7118438
Log P
1.8163122
Molar Refractivity
23.1567
Polarizability
8.958761
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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