Molecule

ID:53167

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₃N₅
Molecular Mass
311.34002
Exact Mass
311.11709544
Charge
0
InChI
InChI=1S/C19H13N5/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19/h1-11H,(H,21,22)(H,23,24)
InChIKey
JBKICBDXAZNSKA-UHFFFAOYSA-N
Canonic Smiles
c1cc(nc(c1)c1nc2c([nH]1)cccc2)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1c(nc(cc1)c1nc2c([nH]1)cccc2)c1[nH]c2c(n1)cccc2
Calculated Properties
JChem
Acid pKa
10.1546
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1488996
LogD (pH = 7.4)
4.1486554
Log P
4.149331
Molar Refractivity
111.1813
Polarizability
38.807156
Polar Surface Area
70.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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