Molecule

ID:28071

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₃OS
Molecular Mass
289.39586
Exact Mass
289.12488324
Charge
0
InChI
InChI=1S/C15H19N3OS/c1-2-18-14(16-17-15(18)20)11-7-9-13(10-8-11)19-12-5-3-4-6-12/h7-10,12H,2-6H2,1H3,(H,17,20)
InChIKey
TVJSBIXBOPZPQD-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1ccc(cc1)OC1CCCC1
Isomeric Smiles
n1(c(nnc1S)c1ccc(OC2CCCC2)cc1)CC
Calculated Properties
JChem
Acid pKa
7.7304444
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4715402
LogD (pH = 7.4)
3.3150988
Log P
3.4740663
Molar Refractivity
94.3354
Polarizability
32.353786
Polar Surface Area
39.94
Rotatable Bonds
4
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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