Molecule

ID:31103

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃S₂
Molecular Mass
267.32406
Exact Mass
267.00238515
Charge
0
InChI
InChI=1S/C11H9NO3S2/c1-6(13)12-10-9(11(14)15)7(5-17-10)8-3-2-4-16-8/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKey
JVGWTBSLLYTTDI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1scc(c1C(=O)O)c1cccs1
Isomeric Smiles
c1(c(scc1c1sccc1)NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7020845
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0925571
LogD (pH = 7.4)
-0.41533867
Log P
2.8893504
Molar Refractivity
66.469
Polarizability
25.883722
Polar Surface Area
66.4
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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