Molecule

ID:94874

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃F₃O
Molecular Mass
230.2262296
Exact Mass
230.0918497
Charge
0
InChI
InChI=1S/C12H13F3O/c1-11(2,3)9-6-4-8(5-7-9)10(16)12(13,14)15/h4-7H,1-3H3
InChIKey
JGHXRQPPRZMKDB-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
O=C(c1ccc(cc1)C(C)(C)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.208278
LogD (pH = 7.4)
4.208278
Log P
4.208278
Molar Refractivity
56.1369
Polarizability
20.594786
Polar Surface Area
17.07
Rotatable Bonds
3
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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