Molecule

ID:11146

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₅S
Molecular Mass
285.3162
Exact Mass
285.06709359
Charge
0
InChI
InChI=1S/C12H15NO5S/c14-12(15)9-3-5-11(6-4-9)19(16,17)13-8-10-2-1-7-18-10/h3-6,10,13H,1-2,7-8H2,(H,14,15)
InChIKey
VGMULOZGMOSVOZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)S(=O)(=O)NCC1CCCO1
Isomeric Smiles
S(=O)(=O)(NCC1OCCC1)c1ccc(C(=O)O)cc1
Calculated Properties
Provided by Enamine
CLogP
1.76
H Donor
2
Polar Surface Area
92.70
Rotatable Bonds
4
JChem
Log P
0.88
LogD (pH = 7.4)
-2.48
LogD (pH = 5.5)
-1.08
Rotatable Bonds
4
H Donor
2
H Acceptors
5
Polar Surface Area
92.70
Molar Refractivity
68
Polarizability
27.97
Acid pKa
3.54
Lipinski's Rule of Five
true
LOG S
-2.22
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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