Molecule

ID:41126

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c14-12(15)10-6-8-13(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,15)
InChIKey
ROBBWMKVNMSDPF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccccc1
Calculated Properties
Provided by Enamine
CLogP
1.01
H Donor
1
Polar Surface Area
74.68
Rotatable Bonds
2
JChem
Log P
1.10
LogD (pH = 7.4)
-1.98
LogD (pH = 5.5)
-0.29
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Polar Surface Area
74.68
Molar Refractivity
66
Polarizability
26.20
Acid pKa
4.13
Lipinski's Rule of Five
true
LOG S
-1.96
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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