Molecule

ID:24832

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂S
Molecular Mass
236.25042
Exact Mass
236.03679652
Charge
0
InChI
InChI=1S/C9H8N4O2S/c14-8(15)6-16-9-10-11-12-13(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
InChIKey
NEXGECQFZDQGBC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnnn1c1ccccc1
Isomeric Smiles
n1(c(nnn1)SCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.5545988
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.44934124
LogD (pH = 7.4)
-1.8685634
Log P
1.4897867
Molar Refractivity
61.4573
Polarizability
22.978596
Polar Surface Area
80.9
Rotatable Bonds
4
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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