Molecule

ID:97709

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₃NO
Molecular Mass
227.1825296
Exact Mass
227.05579854
Charge
0
InChI
InChI=1S/C11H8F3NO/c1-6-3-2-4-7-8(16)5-9(11(12,13)14)15-10(6)7/h2-5H,1H3,(H,15,16)
InChIKey
HLPDICBGZTVELB-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1nc(cc2O)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1c(ccc2)C)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.965183
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6044385
LogD (pH = 7.4)
3.6032958
Log P
3.6044552
Molar Refractivity
52.6031
Polarizability
20.341702
Polar Surface Area
33.12
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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