Molecule

ID:33234

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₆S
Molecular Mass
308.36098
Exact Mass
308.08441541
Charge
0
InChI
InChI=1S/C15H12N6S/c22-15-18-17-14(21(15)11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)16-19-20/h1-9H,10H2,(H,18,22)
InChIKey
ZWZYEESDHOONDV-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1c1ccccc1)Cn1nnc2c1cccc2
Isomeric Smiles
c1(n(c(nn1)S)c1ccccc1)Cn1nnc2c1cccc2
Calculated Properties
JChem
Acid pKa
7.8271456
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.107463
LogD (pH = 7.4)
1.9760536
Log P
2.1095
Molar Refractivity
108.8614
Polarizability
34.408535
Polar Surface Area
61.42
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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