Molecule

ID:115899

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃OS
Molecular Mass
287.37998
Exact Mass
287.10923318
Charge
0
InChI
InChI=1S/C15H17N3OS/c1-11(19)14-13(12-5-3-2-4-6-12)17-15(20-14)18-9-7-16-8-10-18/h2-6,16H,7-10H2,1H3
InChIKey
AXXJFMSQGBBWKI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1sc(nc1c1ccccc1)N1CCNCC1
Isomeric Smiles
c1(nc(c(s1)C(=O)C)c1ccccc1)N1CCNCC1
Calculated Properties
JChem
Acid pKa
14.936352
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.22295167
LogD (pH = 7.4)
1.4358553
Log P
2.6115668
Molar Refractivity
80.8748
Polarizability
32.10188
Polar Surface Area
45.23
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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