Molecule

ID:66799

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₅
Molecular Mass
277.3238
Exact Mass
277.13274551
Charge
0
InChI
InChI=1S/C16H15N5/c1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12/h2-10H,17H2,1H3,(H,19,20,21)
InChIKey
QGAIPGVQJVGBIA-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
Isomeric Smiles
c1(nc(ccn1)c1cnccc1)Nc1c(ccc(c1)N)C
Calculated Properties
JChem
Acid pKa
13.628238
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.5675325
LogD (pH = 7.4)
2.6669621
Log P
2.668346
Molar Refractivity
83.5034
Polarizability
32.26061
Polar Surface Area
76.72
Rotatable Bonds
3
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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