Molecule

ID:114211

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c1-6-2-4-8(13-6)7-3-5-9(12)11-10-7/h2-5H,1H3,(H,11,12)
InChIKey
JEHQIYNKISJEHE-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nn1)c1ccc(s1)C
Isomeric Smiles
c1(sc(cc1)C)c1nnc(cc1)O
Calculated Properties
JChem
Acid pKa
8.193195
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5219107
LogD (pH = 7.4)
2.4589243
Log P
2.5227802
Molar Refractivity
52.7692
Polarizability
20.525883
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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