Molecule

ID:18078

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂OS
Molecular Mass
166.20034
Exact Mass
166.02008382
Charge
0
InChI
InChI=1S/C7H6N2OS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
InChIKey
CLYCLRFHPKKUBR-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)sc(=O)[nH]2
Isomeric Smiles
c1(=O)sc2c([nH]1)ccc(c2)N
Calculated Properties
JChem
Acid pKa
11.945254
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1588236
LogD (pH = 7.4)
1.1605545
Log P
1.1605885
Molar Refractivity
47.4079
Polarizability
16.855658
Polar Surface Area
55.12
Rotatable Bonds
0
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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