Molecule

ID:12988

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c14-12(15)10-4-6-11(7-5-10)18(16,17)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)
InChIKey
UQNINMUUJYRESG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCCC1)c1ccc(C(=O)O)cc1
Calculated Properties
Provided by Enamine
CLogP
2.45
H Donor
1
Polar Surface Area
74.68
Rotatable Bonds
2
JChem
Log P
1.53
LogD (pH = 7.4)
-1.83
LogD (pH = 5.5)
-0.42
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Polar Surface Area
74.68
Molar Refractivity
67
Polarizability
27.17
Acid pKa
3.53
Lipinski's Rule of Five
true
LOG S
-2.52
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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