Molecule

ID:8145

General Information
Structure
Molecular Formula
C₇H₃F₃O₂
Molecular Mass
176.0927296
Exact Mass
176.008514
Charge
0
InChI
InChI=1S/C7H3F3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
InChIKey
CPZROMDDCPPFOO-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c(c(c1)C(=O)O)F
Isomeric Smiles
O=C(O)c1cc(cc(c1F)F)F
Calculated Properties
JChem
Acid pKa
2.644479
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7137385
LogD (pH = 7.4)
-1.4454718
Log P
2.0589345
Molar Refractivity
33.9634
Polarizability
12.192295
Polar Surface Area
37.3
Rotatable Bonds
1
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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