Molecule

ID:115508

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₄OS
Molecular Mass
300.37874
Exact Mass
300.10448215
Charge
0
InChI
InChI=1S/C15H16N4OS/c1-9(2)13-10-8-16-19(14(10)15(21)18-17-13)11-6-4-5-7-12(11)20-3/h4-9H,1-3H3,(H,18,21)
InChIKey
MZUOVCZURXIAAU-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1n1ncc2c1c(S)nnc2C(C)C
Isomeric Smiles
n1(c2c(cn1)c(nnc2S)C(C)C)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
7.7827134
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7707777
LogD (pH = 7.4)
2.6414003
Log P
2.7853856
Molar Refractivity
87.0332
Polarizability
34.190544
Polar Surface Area
52.83
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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