Molecule

ID:77255

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃OS
Molecular Mass
297.3748
Exact Mass
297.09358312
Charge
0
InChI
InChI=1S/C16H15N3OS/c1-2-20-14-10-8-12(9-11-14)15-17-18-16(21)19(15)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,21)
InChIKey
GOPNKHVJOUIIHF-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1nnc(n1c1ccccc1)S
Isomeric Smiles
n1(c2ccccc2)c(nnc1S)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
7.882426
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.220913
LogD (pH = 7.4)
3.1030774
Log P
3.2227
Molar Refractivity
108.0191
Polarizability
34.254803
Polar Surface Area
39.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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