Molecule

ID:37104

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃OS
Molecular Mass
297.3748
Exact Mass
297.09358312
Charge
0
InChI
InChI=1S/C16H15N3OS/c1-2-20-14-11-7-6-10-13(14)15-18-19-16(21-15)17-12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,17,19)
InChIKey
QWWKOLOLANCROA-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1c1nnc(s1)Nc1ccccc1
Isomeric Smiles
n1c(sc(n1)c1ccccc1OCC)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
10.545679
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.0963693
LogD (pH = 7.4)
4.0960717
Log P
4.0963745
Molar Refractivity
95.6621
Polarizability
32.606968
Polar Surface Area
47.04
Rotatable Bonds
5
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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