Molecule

ID:44299

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NOS
Molecular Mass
227.28166
Exact Mass
227.04048491
Charge
0
InChI
InChI=1S/C13H9NOS/c14-9-16-8-13(15)12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8H2
InChIKey
FGMSBOSKVIWYEW-UHFFFAOYSA-N
Canonic Smiles
N#CSCC(=O)c1ccc2c(c1)cccc2
Isomeric Smiles
C(#N)SCC(=O)c1cc2c(cc1)cccc2
Calculated Properties
JChem
Acid pKa
13.338773
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8031273
LogD (pH = 7.4)
2.8031268
Log P
2.8031273
Molar Refractivity
66.4977
Polarizability
26.391869
Polar Surface Area
40.86
Rotatable Bonds
3
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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