Molecule

ID:116128

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂OS
Molecular Mass
240.28042
Exact Mass
240.03573389
Charge
0
InChI
InChI=1S/C13H8N2OS/c14-6-5-13-15-10(8-17-13)12-7-9-3-1-2-4-11(9)16-12/h1-4,7-8H,5H2
InChIKey
CMNZBWIIQAXJSO-UHFFFAOYSA-N
Canonic Smiles
N#CCc1scc(n1)c1cc2c(o1)cccc2
Isomeric Smiles
c1(c2oc3c(c2)cccc3)nc(sc1)CC#N
Calculated Properties
JChem
Acid pKa
11.016648
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8174787
LogD (pH = 7.4)
2.817376
Log P
2.8174808
Molar Refractivity
64.5133
Polarizability
26.986877
Polar Surface Area
49.82
Rotatable Bonds
2
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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