Molecule

ID:3685

General Information
Structure
Molecular Formula
C₁₅H₁₃N₅
Molecular Mass
263.29722
Exact Mass
263.11709544
Charge
0
InChI
InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)
InChIKey
GRQLDCHTDNYVQI-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc2c(c1)c(ccc2)Nc1ncccn1
Isomeric Smiles
c1cc2c(c(c1)Nc1ncccn1)cc(cc2)C(=N)N
Calculated Properties
JChem
LogD (pH = 7.4)
-0.32
LogD (pH = 5.5)
-0.34
Log P
1.93
Rotatable Bonds
3
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
11.25
Polar Surface Area
87.68
Polarizability
28.36
Molar Refractivity
89.28
LOG S
-4.77
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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