Molecule
ID:40011
General Information
Molecular Formula
C₁₃H₉NOS
Molecular Mass
227.28166
Exact Mass
227.04048491
Charge
0
InChI
InChI=1S/C13H9NOS/c14-9-8-11-6-7-12(16-11)13(15)10-4-2-1-3-5-10/h1-7H,8H2
InChIKey
SHIYRKUDCJWDQI-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(s1)C(=O)c1ccccc1
Isomeric Smiles
c1(sc(cc1)CC#N)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.878893
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1736166
LogD (pH = 7.4)
3.1736023
Log P
3.173617
Molar Refractivity
63.5944
Polarizability
24.164743
Polar Surface Area
40.86
Rotatable Bonds
3
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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