Molecule

ID:76205

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂N₂O₄S
Molecular Mass
326.41118
Exact Mass
326.13002819
Charge
0
InChI
InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-8-6-16(7-9-17)12(13(18)19)11-5-4-10-22-11/h4-5,10,12H,6-9H2,1-3H3,(H,18,19)
InChIKey
KWTSCMYQUNEKPA-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)C(c1cccs1)C(=O)O)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)CCN(C(c2cccs2)C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.0213008
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.38697502
LogD (pH = 7.4)
-0.8479333
Log P
0.5130868
Molar Refractivity
83.071
Polarizability
32.52721
Polar Surface Area
70.08
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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