Molecule

ID:12950

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₃S
Molecular Mass
262.2844
Exact Mass
262.04121319
Charge
0
InChI
InChI=1S/C12H10N2O3S/c15-10-6-9(8-4-2-1-3-5-8)13-12(14-10)18-7-11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)
InChIKey
NVFIGQYDZXKAEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc(=O)cc([nH]1)c1ccccc1
Isomeric Smiles
n1c([nH]c(cc1=O)c1ccccc1)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.815109
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.6995349
LogD (pH = 7.4)
-2.2886524
Log P
0.98838735
Molar Refractivity
68.9843
Polarizability
26.051115
Polar Surface Area
78.76
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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