Molecule

ID:16630

General Information
Structure
Molecular Formula
C₁₀H₈N₂O₃S
Molecular Mass
236.24712
Exact Mass
236.02556313
Charge
0
InChI
InChI=1S/C10H8N2O3S/c13-8-5-16-10(12-8)11-7-3-1-2-6(4-7)9(14)15/h1-4H,5H2,(H,14,15)(H,11,12,13)
InChIKey
HTKXUEDHHKANNP-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC(=N1)Nc1cccc(c1)C(=O)O
Isomeric Smiles
c1(NC2=NC(=O)CS2)cc(ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9086206
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.1619306
LogD (pH = 7.4)
-4.183547
Log P
1.1816213
Molar Refractivity
61.108
Polarizability
22.545853
Polar Surface Area
78.76
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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