Molecule

ID:7569

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₄O
Molecular Mass
180.0996728
Exact Mass
180.01982763
Charge
0
InChI
InChI=1S/C7H4F4O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H
InChIKey
VNTKPYNBATZMSV-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(F)cc(c1)C(F)(F)F
Isomeric Smiles
c1(cc(cc(c1)O)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.132905
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6892278
LogD (pH = 7.4)
2.6170776
Log P
2.6902308
Molar Refractivity
34.229
Polarizability
12.145614
Polar Surface Area
20.23
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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