Molecule

ID:113275

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₅S
Molecular Mass
326.36812
Exact Mass
326.09364269
Charge
0
InChI
InChI=1S/C14H18N2O5S/c1-10(17)15-11-5-7-12(8-6-11)22(20,21)16-9-3-2-4-13(16)14(18)19/h5-8,13H,2-4,9H2,1H3,(H,15,17)(H,18,19)
InChIKey
BGVXSLAPWITTFG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1C(=O)O
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCCC1)c1ccc(NC(=O)C)cc1
Calculated Properties
Provided by Enamine
CLogP
1.66
H Donor
2
Polar Surface Area
103.78
Rotatable Bonds
3
JChem
Log P
0.80
LogD (pH = 7.4)
-2.64
LogD (pH = 5.5)
-1.47
Rotatable Bonds
3
H Donor
2
H Acceptors
5
Polar Surface Area
103.78
Molar Refractivity
80
Polarizability
32.50
Acid pKa
3.20
Lipinski's Rule of Five
true
LOG S
-2.61
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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