Molecule

ID:53166

General Information
Structure
Molecular Formula
C₁₉H₁₃N₅
Molecular Mass
311.34002
Exact Mass
311.11709544
Charge
0
InChI
InChI=1S/C19H13N5/c1-2-6-15-14(5-1)21-18(22-15)12-9-13(11-20-10-12)19-23-16-7-3-4-8-17(16)24-19/h1-11H,(H,21,22)(H,23,24)
InChIKey
XATQTLFKVWKYJJ-UHFFFAOYSA-N
Canonic Smiles
n1cc(cc(c1)c1nc2c([nH]1)cccc2)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1c(cc(cn1)c1nc2c([nH]1)cccc2)c1[nH]c2c(n1)cccc2
Calculated Properties
JChem
Acid pKa
10.895012
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1887796
LogD (pH = 7.4)
3.3748274
Log P
3.3776302
Molar Refractivity
111.9253
Polarizability
38.793568
Polar Surface Area
70.25
Rotatable Bonds
2
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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