Molecule

ID:50840

General Information
Structure
Molecular Formula
C₆H₆N₄OS
Molecular Mass
182.20304
Exact Mass
182.02623183
Charge
0
InChI
InChI=1S/C6H6N4OS/c1-12-5-8-4-2-3-7-10(4)6(11)9-5/h2-3H,1H3,(H,8,9,11)
InChIKey
DOBWRWWGRZTEHG-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(O)n2c(n1)ccn2
Isomeric Smiles
n12c(nc(nc1O)SC)ccn2
Calculated Properties
JChem
Acid pKa
10.765351
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6541263
LogD (pH = 7.4)
1.6539557
Log P
1.6541408
Molar Refractivity
57.1068
Polarizability
17.105959
Polar Surface Area
63.31
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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