Molecule

ID:68620

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO
Molecular Mass
201.1452496
Exact Mass
201.04014848
Charge
0
InChI
InChI=1S/C9H6F3NO/c10-9(11,12)6-2-1-5-3-8(14)13-7(5)4-6/h1-2,4H,3H2,(H,13,14)
InChIKey
LZPKWQOLOCLSBO-UHFFFAOYSA-N
Canonic Smiles
O=C1Cc2c(N1)cc(cc2)C(F)(F)F
Isomeric Smiles
N1C(=O)Cc2ccc(cc12)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.955517
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9498985
LogD (pH = 7.4)
1.9498866
Log P
1.9498987
Molar Refractivity
45.5586
Polarizability
15.742905
Polar Surface Area
29.1
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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