Molecule

ID:7684

General Information
Structure
Molecular Formula
C₁₃H₈FNO
Molecular Mass
213.2071232
Exact Mass
213.0589921
Charge
0
InChI
InChI=1S/C13H8FNO/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H
InChIKey
FBHXELGUZCMKQY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cccc1F)Oc1ccccc1
Isomeric Smiles
c1ccc(c(c1Oc1ccccc1)C#N)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.472331
LogD (pH = 7.4)
3.472331
Log P
3.472331
Molar Refractivity
58.2368
Polarizability
22.139853
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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