Molecule

ID:10934

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₅S
Molecular Mass
321.3483
Exact Mass
321.06709359
Charge
0
InChI
InChI=1S/C15H15NO5S/c1-20-12-7-10(15(18)19)11(8-13(12)21-2)16-14(17)6-9-4-3-5-22-9/h3-5,7-8H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
HJIRMBCDMYOXQI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NC(=O)Cc2cccs2)c(cc1OC)C(=O)O
Isomeric Smiles
c1(c(cc(c(c1)OC)OC)NC(=O)Cc1cccs1)C(=O)O
Calculated Properties
Provided by Enamine
CLogP
2.66
H Donor
2
Polar Surface Area
84.86
Rotatable Bonds
6
JChem
Log P
2.95
LogD (pH = 7.4)
-0.38
LogD (pH = 5.5)
1.08
Rotatable Bonds
6
H Donor
2
H Acceptors
5
Polar Surface Area
84.86
Molar Refractivity
82
Polarizability
31.72
Acid pKa
3.62
Lipinski's Rule of Five
true
LOG S
-3.17
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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