Molecule

ID:42597

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇FN₂O
Molecular Mass
214.1951832
Exact Mass
214.05424107
Charge
0
InChI
InChI=1S/C12H7FN2O/c13-9-3-1-8(2-4-9)10-5-6-15-12(16)11(10)7-14/h1-6H,(H,15,16)
InChIKey
ZWEHVHCBFMWFNN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(=O)[nH]ccc1c1ccc(cc1)F
Isomeric Smiles
c1(c(c2ccc(cc2)F)cc[nH]c1=O)C#N
Calculated Properties
JChem
Acid pKa
7.4856734
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4833671
LogD (pH = 7.4)
1.2658862
Log P
1.487321
Molar Refractivity
57.6923
Polarizability
20.966755
Polar Surface Area
52.89
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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