Molecule

ID:15622

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈FNO
Molecular Mass
177.1750232
Exact Mass
177.0589921
Charge
0
InChI
InChI=1S/C10H8FNO/c1-6-9(11)3-2-7-4-8(5-13)12-10(6)7/h2-5,12H,1H3
InChIKey
OMHANSCTEBKVHB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2c([nH]1)c(C)c(cc2)F
Isomeric Smiles
c1(ccc2c(c1C)[nH]c(c2)C=O)F
Calculated Properties
JChem
Acid pKa
12.81263
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3606346
LogD (pH = 7.4)
2.3606331
Log P
2.3606346
Molar Refractivity
48.8636
Polarizability
18.844393
Polar Surface Area
32.86
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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