Molecule

ID:16495

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄S
Molecular Mass
280.29968
Exact Mass
280.05177787
Charge
0
InChI
InChI=1S/C12H12N2O4S/c1-18-7-2-3-8-9(6-7)19-12(13-8)14-10(15)4-5-11(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKey
GMYHIQLHBHMJEP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)sc(n2)NC(=O)CCC(=O)O
Isomeric Smiles
c12c(nc(s1)NC(=O)CCC(=O)O)ccc(c2)OC
Calculated Properties
Provided by Enamine
CLogP
2.08
H Donor
2
Polar Surface Area
88.52
Rotatable Bonds
5
JChem
Log P
1.70
LogD (pH = 7.4)
-1.51
LogD (pH = 5.5)
0.27
Rotatable Bonds
5
H Donor
2
H Acceptors
5
Polar Surface Area
88.52
Molar Refractivity
68
Polarizability
28.07
Acid pKa
4.08
Lipinski's Rule of Five
true
LOG S
-2.56
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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