Molecule

ID:13015

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₅S
Molecular Mass
299.34278
Exact Mass
299.08274365
Charge
0
InChI
InChI=1S/C13H17NO5S/c1-19-11-2-4-12(5-3-11)20(17,18)14-8-6-10(7-9-14)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKey
XCSWWTGQHOOLAE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)O
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.4041698
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.141518
LogD (pH = 7.4)
-2.45979
Log P
0.9420681
Molar Refractivity
72.8544
Polarizability
29.049757
Polar Surface Area
83.91
Rotatable Bonds
3
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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