Molecule

ID:114104

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃S
Molecular Mass
236.24712
Exact Mass
236.02556313
Charge
0
InChI
InChI=1S/C10H8N2O3S/c13-9-4-3-7(8-2-1-5-16-8)11-12(9)6-10(14)15/h1-5H,6H2,(H,14,15)
InChIKey
NZWFPFIIVRGMAV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(ccc1=O)c1cccs1
Isomeric Smiles
n1(nc(c2sccc2)ccc1=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8572593
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.67249227
LogD (pH = 7.4)
-2.2607245
Log P
0.97442335
Molar Refractivity
58.5746
Polarizability
21.635265
Polar Surface Area
69.97
Rotatable Bonds
3
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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