Molecule
ID:7740
General Information
Molecular Formula
C₉H₇F₃O
Molecular Mass
188.1464896
Exact Mass
188.0448995
Charge
0
InChI
InChI=1S/C9H7F3O/c1-2-8(13)9-6(11)3-5(10)4-7(9)12/h3-4H,2H2,1H3
InChIKey
XUIWCYLHECDQQL-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1c(F)cc(cc1F)F
Isomeric Smiles
c1c(cc(c(c1F)C(=O)CC)F)F
Calculated Properties
JChem
Acid pKa
15.1520195
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.659535
LogD (pH = 7.4)
2.659535
Log P
2.659535
Molar Refractivity
41.7369
Polarizability
15.164601
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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