Molecule

ID:40765

General Information
Structure
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c1-6-8(12)11-9(13-6)7-2-4-10-5-3-7/h2-5,12H,1H3
InChIKey
PALKTPOWWUCIKE-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(sc1C)c1ccncc1
Isomeric Smiles
n1c(sc(c1O)C)c1ccncc1
Calculated Properties
JChem
Acid pKa
10.401596
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3717458
LogD (pH = 7.4)
2.3746097
Log P
2.3758895
Molar Refractivity
61.5618
Polarizability
19.85093
Polar Surface Area
46.01
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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