Molecule

ID:116322

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃OS
Molecular Mass
285.3641
Exact Mass
285.09358312
Charge
0
InChI
InChI=1S/C15H15N3OS/c1-10-5-6-12(19-2)13-14(10)20-15(18-13)17-9-11-4-3-7-16-8-11/h3-8H,9H2,1-2H3,(H,17,18)
InChIKey
YRJPMLYAQIYONX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1nc(s2)NCc1cccnc1)C
Isomeric Smiles
c12nc(sc1c(ccc2OC)C)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
15.402855
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0586178
LogD (pH = 7.4)
3.132013
Log P
3.1330507
Molar Refractivity
80.7559
Polarizability
31.563118
Polar Surface Area
47.04
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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