Molecule

ID:97018

General Information
Structure
Molecular Formula
C₁₃H₇F₂NO
Molecular Mass
231.1975864
Exact Mass
231.04957029
Charge
0
InChI
InChI=1S/C13H7F2NO/c14-9-4-6-10(7-5-9)17-13-3-1-2-12(15)11(13)8-16/h1-7H
InChIKey
NOPNZSQHYZPSSX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cccc1F)Oc1ccc(cc1)F
Isomeric Smiles
Fc1ccc(cc1)Oc1cccc(c1C#N)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6150331
LogD (pH = 7.4)
3.6150331
Log P
3.6150331
Molar Refractivity
58.4532
Polarizability
21.854294
Polar Surface Area
33.02
Rotatable Bonds
2
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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