Molecule

ID:113183

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c14-12(15)11-8-4-5-9-13(11)18(16,17)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)
InChIKey
LPHNSRGOBYCMLU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCCC1)c1ccccc1
Calculated Properties
Provided by Enamine
CLogP
2.18
H Donor
1
Polar Surface Area
74.68
Rotatable Bonds
2
JChem
Log P
1.57
LogD (pH = 7.4)
-1.86
LogD (pH = 5.5)
-0.61
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Polar Surface Area
74.68
Molar Refractivity
65
Polarizability
26.08
Acid pKa
3.31
Lipinski's Rule of Five
true
LOG S
-2.53
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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