Molecule
ID:54158
General Information
Molecular Formula
C₁₃H₈FNO
Molecular Mass
213.2071232
Exact Mass
213.0589921
Charge
0
InChI
InChI=1S/C13H8FNO/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8H
InChIKey
OVQIIIWKDPJWGD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1Oc1ccc(cc1)F
Isomeric Smiles
c1c(ccc(c1)Oc1c(cccc1)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
22.13804
Polar Surface Area
33.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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