Molecule

ID:43876

General Information
Structure
Molecular Formula
C₁₀H₆N₂S
Molecular Mass
186.23304
Exact Mass
186.0251692
Charge
0
InChI
InChI=1S/C10H6N2S/c11-6-8-2-1-4-12-10(8)9-3-5-13-7-9/h1-5,7H
InChIKey
DWILXKHBTORMMP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1c1ccsc1
Isomeric Smiles
c1ccnc(c1C#N)c1cscc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4251776
LogD (pH = 7.4)
2.425187
Log P
2.425187
Molar Refractivity
51.4927
Polarizability
20.88514
Polar Surface Area
36.68
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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