Molecule

ID:11217

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
InChIKey
CGPHGPCHVUSFFA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(cc1)C
Calculated Properties
Provided by Enamine
CLogP
2.12
H Donor
1
Polar Surface Area
74.68
Rotatable Bonds
2
JChem
Log P
1.64
LogD (pH = 7.4)
-1.78
LogD (pH = 5.5)
-0.51
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Polar Surface Area
74.68
Molar Refractivity
66
Polarizability
26.71
Acid pKa
3.34
Lipinski's Rule of Five
true
LOG S
-2.76
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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