Molecule

ID:103759

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₂O₄S
Molecular Mass
324.3953
Exact Mass
324.11437813
Charge
0
InChI
InChI=1S/C15H20N2O4S/c1-22-8-7-12(16-10-18)14(19)17-13(15(20)21)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKey
VZQJQFGSAAGNSI-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O
Isomeric Smiles
CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.966274
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.5792204
LogD (pH = 7.4)
-2.2154253
Log P
0.96267235
Molar Refractivity
84.4557
Polarizability
32.93736
Polar Surface Area
95.5
Rotatable Bonds
9
Lipinski's Rule of Five
true
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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