Molecule

ID:26342

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₃S
Molecular Mass
318.39072
Exact Mass
318.10381345
Charge
0
InChI
InChI=1S/C16H18N2O3S/c1-4-21-16(20)12-10(3)13(22-14(12)17)15(19)18-11-8-6-5-7-9(11)2/h5-8H,4,17H2,1-3H3,(H,18,19)
InChIKey
PGVIRPTYJZFNOW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1C
Isomeric Smiles
c1(c(sc(c1C)C(=O)Nc1c(C)cccc1)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.826075
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.3522096
LogD (pH = 7.4)
4.3521943
Log P
4.3522096
Molar Refractivity
89.198
Polarizability
32.574593
Polar Surface Area
81.42
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
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Molecule Details
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References
Bioactivity
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