Molecule

ID:71759

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂OS
Molecular Mass
166.20034
Exact Mass
166.02008382
Charge
0
InChI
InChI=1S/C7H6N2OS/c1-4-2-5-6(10)8-3-9-7(5)11-4/h2-3H,1H3,(H,8,9,10)
InChIKey
IXBCLHWYSXPUJS-UHFFFAOYSA-N
Canonic Smiles
Cc1sc2c(c1)c(=O)[nH]cn2
Isomeric Smiles
s1c(cc2c1nc[nH]c2=O)C
Calculated Properties
JChem
Acid pKa
9.885483
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3162092
LogD (pH = 7.4)
1.315846
Log P
1.3170406
Molar Refractivity
44.2214
Polarizability
15.493953
Polar Surface Area
41.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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