Molecule

ID:13076

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₅S
Molecular Mass
285.3162
Exact Mass
285.06709359
Charge
0
InChI
InChI=1S/C12H15NO5S/c1-18-11-5-4-9(8-10(11)12(14)15)19(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKey
OMZGXILDEBYINK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)O)S(=O)(=O)N1CCCC1
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)OC)S(=O)(=O)N1CCCC1
Calculated Properties
Provided by Enamine
CLogP
1.58
H Donor
1
Polar Surface Area
83.91
Rotatable Bonds
3
JChem
Log P
0.93
LogD (pH = 7.4)
-2.58
LogD (pH = 5.5)
-2.01
Rotatable Bonds
3
H Donor
1
H Acceptors
5
Polar Surface Area
83.91
Molar Refractivity
69
Polarizability
27.84
Acid pKa
2.42
Lipinski's Rule of Five
true
LOG S
-2.24
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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