Molecule

ID:115447

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₆
Molecular Mass
246.31152
Exact Mass
246.15929461
Charge
0
InChI
InChI=1S/C12H18N6/c13-4-7-18-12-10(8-16-18)11(14-9-15-12)17-5-2-1-3-6-17/h8-9H,1-7,13H2
InChIKey
XOUMPNKSJPVWHQ-UHFFFAOYSA-N
Canonic Smiles
NCCn1ncc2c1ncnc2N1CCCCC1
Isomeric Smiles
c12c(n(nc2)CCN)ncnc1N1CCCCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.301024
LogD (pH = 7.4)
-1.5931526
Log P
0.61981916
Molar Refractivity
82.7399
Polarizability
26.937075
Polar Surface Area
72.86
Rotatable Bonds
3
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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