Molecule

ID:26620

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃OS
Molecular Mass
287.37998
Exact Mass
287.10923318
Charge
0
InChI
InChI=1S/C15H17N3OS/c16-14-13(11-5-1-2-6-12(11)20-14)15(19)18-9-10-4-3-7-17-8-10/h3-4,7-8H,1-2,5-6,9,16H2,(H,18,19)
InChIKey
UAXNGJFJZHAKCY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCCC2)NCc1cccnc1
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
15.7476425
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8340378
LogD (pH = 7.4)
2.9055548
Log P
2.9065685
Molar Refractivity
80.8752
Polarizability
29.977083
Polar Surface Area
68.01
Rotatable Bonds
3
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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