Molecule

ID:36359

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₃S
Molecular Mass
304.36414
Exact Mass
304.08816338
Charge
0
InChI
InChI=1S/C15H16N2O3S/c18-14(16-9-13-7-4-8-21-13)10-17(11-15(19)20)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,16,18)(H,19,20)
InChIKey
PETAKEHWIQQEEN-UHFFFAOYSA-N
Canonic Smiles
O=C(CN(c1ccccc1)CC(=O)O)NCc1cccs1
Isomeric Smiles
N(CC(=O)NCc1sccc1)(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.567316
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1117959
LogD (pH = 7.4)
-0.6624312
Log P
2.091344
Molar Refractivity
80.8772
Polarizability
30.68058
Polar Surface Area
69.64
Rotatable Bonds
7
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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