Molecule

ID:85954

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃OS
Molecular Mass
205.23638
Exact Mass
205.03098286
Charge
0
InChI
InChI=1S/C9H7N3OS/c10-9(13)7-3-1-6(2-4-7)8-5-14-12-11-8/h1-5H,(H2,10,13)
InChIKey
PAVNUEROKSNSDS-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(cc1)c1csnn1
Isomeric Smiles
n1nc(cs1)c1ccc(cc1)C(=O)N
Calculated Properties
JChem
Acid pKa
14.060409
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4456989
LogD (pH = 7.4)
1.4456995
Log P
1.4456995
Molar Refractivity
54.1986
Polarizability
21.043592
Polar Surface Area
68.87
Rotatable Bonds
2
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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