Molecule
ID:101592
General Information
Molecular Formula
C₁₄H₈N₂O₂S
Molecular Mass
268.29052
Exact Mass
268.03064851
Charge
0
InChI
InChI=1S/C14H8N2O2S/c15-8-10-9(12-3-1-5-18-12)7-11(16-14(10)17)13-4-2-6-19-13/h1-7H,(H,16,17)
InChIKey
QIJGSXWHQIOUEW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(=O)[nH]c(cc1c1ccco1)c1cccs1
Isomeric Smiles
c1(c(cc([nH]c1=O)c1sccc1)c1occc1)C#N
Calculated Properties
JChem
Acid pKa
6.7908177
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5964985
LogD (pH = 7.4)
1.0764267
Log P
1.6156516
Molar Refractivity
72.4398
Polarizability
26.50666
Polar Surface Area
66.03
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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