Molecule

ID:80354

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₅OS
Molecular Mass
311.36162
Exact Mass
311.08408106
Charge
0
InChI
InChI=1S/C15H13N5OS/c16-20-14(21)13(9-8-12-7-4-10-22-12)18-19-15(20)17-11-5-2-1-3-6-11/h1-10H,16H2,(H,17,19)
InChIKey
VDQXNJQECCFRNU-UHFFFAOYSA-N
Canonic Smiles
O=c1c(/C=C/c2cccs2)nnc(n1N)Nc1ccccc1
Isomeric Smiles
n1(c(nnc(c1=O)/C=C/c1cccs1)Nc1ccccc1)N
Calculated Properties
JChem
Acid pKa
19.839058
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.96743
LogD (pH = 7.4)
2.9676685
Log P
2.9676716
Molar Refractivity
88.814
Polarizability
32.12269
Polar Surface Area
83.08
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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