Molecule

ID:12540

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₅S
Molecular Mass
286.30426
Exact Mass
286.06234256
Charge
0
InChI
InChI=1S/C11H14N2O5S/c1-7-2-4-8(5-3-7)19(17,18)13-9(11(15)16)6-10(12)14/h2-5,9,13H,6H2,1H3,(H2,12,14)(H,15,16)
InChIKey
VZCCSZRICJFBSI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)CC(=O)N
Isomeric Smiles
NC(=O)CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.0998483
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.4564111
LogD (pH = 7.4)
-3.5474892
Log P
-0.085632935
Molar Refractivity
66.5899
Polarizability
26.61354
Polar Surface Area
126.56
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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