Molecule

ID:113596

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O₃S
Molecular Mass
345.41606
Exact Mass
345.11471248
Charge
0
InChI
InChI=1S/C17H19N3O3S/c18-14-4-6-15(7-5-14)24(22,23)19-9-12-8-13(11-19)16-2-1-3-17(21)20(16)10-12/h1-7,12-13H,8-11,18H2
InChIKey
VGDNTYWCSGTKDA-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)N1CC2CC(C1)c1n(C2)c(=O)ccc1
Isomeric Smiles
S(=O)(=O)(N1CC2c3n(c(=O)ccc3)CC(C1)C2)c1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.110408634
LogD (pH = 7.4)
0.11072361
Log P
0.11072763
Molar Refractivity
94.9446
Polarizability
35.562965
Polar Surface Area
83.71
Rotatable Bonds
1
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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