Molecule

ID:37741

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c15-13(16)10-11-6-8-14(9-7-11)19(17,18)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16)
InChIKey
SVDPDXOCPJDHOA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCN(CC1)S(=O)(=O)c1ccccc1
Isomeric Smiles
C1N(CCC(C1)CC(=O)O)S(=O)(=O)c1ccccc1
Calculated Properties
Provided by Enamine
CLogP
1.63
H Donor
1
Polar Surface Area
74.68
Rotatable Bonds
3
JChem
Log P
1.29
LogD (pH = 7.4)
-1.61
LogD (pH = 5.5)
0.15
Rotatable Bonds
3
H Donor
1
H Acceptors
4
Polar Surface Area
74.68
Molar Refractivity
70
Polarizability
28.37
Acid pKa
4.39
Lipinski's Rule of Five
true
LOG S
-2.00
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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