Molecule

ID:113189

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₆S
Molecular Mass
342.36752
Exact Mass
342.08855731
Charge
0
InChI
InChI=1S/C14H18N2O6S/c1-22-14(19)15-11-2-4-12(5-3-11)23(20,21)16-8-6-10(7-9-16)13(17)18/h2-5,10H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKey
CNISXYFKUGTJGU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)O
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(NC(=O)OC)cc1
Calculated Properties
Provided by Enamine
CLogP
0.86
H Donor
2
Polar Surface Area
113.01
Rotatable Bonds
4
JChem
Log P
0.96
LogD (pH = 7.4)
-2.21
LogD (pH = 5.5)
-0.57
Rotatable Bonds
4
H Donor
2
H Acceptors
6
Polar Surface Area
113.01
Molar Refractivity
82
Polarizability
33.82
Acid pKa
3.99
Lipinski's Rule of Five
true
LOG S
-2.10
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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