Molecule

ID:54247

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂N₂O₃S
Molecular Mass
358.45458
Exact Mass
358.13511357
Charge
0
InChI
InChI=1S/C19H22N2O3S/c1-3-24-16(22)15-13(2)20-18(25-15)21-17(23)19(11-7-8-12-19)14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,20,21,23)
InChIKey
FKTSUMCFJNURCF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C)NC(=O)C1(CCCC1)c1ccccc1
Isomeric Smiles
c1(sc(nc1C)NC(=O)C1(c2ccccc2)CCCC1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.501028
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5368414
LogD (pH = 7.4)
4.5365186
Log P
4.536845
Molar Refractivity
97.9494
Polarizability
37.290783
Polar Surface Area
68.29
Rotatable Bonds
6
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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