Molecule

ID:5495

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₅
Molecular Mass
269.34486
Exact Mass
269.16404563
Charge
0
InChI
InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)
InChIKey
GCPJCLJGTVTGRF-UHFFFAOYSA-N
Canonic Smiles
CCC(n1ccc2c1ccc1c2c(N)nc(n1)N)CC
Isomeric Smiles
c12c(c(nc(n1)N)N)c1c(cc2)n(cc1)C(CC)CC
Calculated Properties
JChem
Acid pKa
16.773453
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.591392
LogD (pH = 7.4)
3.1652584
Log P
3.18132
Molar Refractivity
82.6594
Polarizability
32.71691
Polar Surface Area
82.75
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.23
LOG S
-3.21
Solubility (Water)
1.67e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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