Molecule

ID:115706

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₄S
Molecular Mass
278.2838
Exact Mass
278.03612781
Charge
0
InChI
InChI=1S/C12H10N2O4S/c15-10(4-3-9-2-1-5-18-9)14-12-13-8(7-19-12)6-11(16)17/h1-5,7H,6H2,(H,16,17)(H,13,14,15)/b4-3+
InChIKey
WOFHLLKUGPDGBC-ONEGZZNKSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)NC(=O)/C=C/c1ccco1
Isomeric Smiles
c1(nc(CC(=O)O)cs1)NC(=O)/C=C/c1occc1
Calculated Properties
JChem
Acid pKa
3.565608
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.06863004
LogD (pH = 7.4)
-1.3576456
Log P
1.9972762
Molar Refractivity
69.3454
Polarizability
25.482195
Polar Surface Area
92.43
Rotatable Bonds
5
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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