Molecule

ID:76782

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₄S
Molecular Mass
306.38486
Exact Mass
306.09391747
Charge
0
InChI
InChI=1S/C17H14N4S/c22-17-18-16-15(19-20-17)13-8-4-5-9-14(13)21(16)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20,22)
InChIKey
JZMKJONDRDUVGT-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc2c(n1)n(CCc1ccccc1)c1c2cccc1
Isomeric Smiles
n1(c2c(nnc(n2)S)c2c1cccc2)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.788062
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9496949
LogD (pH = 7.4)
3.9480143
Log P
3.9497213
Molar Refractivity
91.8005
Polarizability
35.971313
Polar Surface Area
43.6
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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