Molecule

ID:11243

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₄S
Molecular Mass
270.30486
Exact Mass
270.06742794
Charge
0
InChI
InChI=1S/C11H14N2O4S/c1-18-3-2-9(11(16)17)13-10(15)7-4-8(14)6-12-5-7/h4-6,9,14H,2-3H2,1H3,(H,13,15)(H,16,17)
InChIKey
COVIBUYNNLWFRQ-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)NC(=O)c1cncc(c1)O
Isomeric Smiles
C(=O)(c1cc(cnc1)O)NC(C(=O)O)CCSC
Calculated Properties
JChem
Acid pKa
2.712503
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.9183898
LogD (pH = 7.4)
-3.2837663
Log P
-0.6588582
Molar Refractivity
67.5243
Polarizability
25.762037
Polar Surface Area
99.52
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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