Molecule

ID:116115

General Information
Structure
Molecular Formula
C₈H₁₄N₄
Molecular Mass
166.22356
Exact Mass
166.12184647
Charge
0
InChI
InChI=1S/C8H14N4/c1-2-8(4-9-3-1)5-12-7-10-6-11-12/h6-9H,1-5H2
InChIKey
OIJPPRAITGSIRG-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CN1)Cn1cncn1
Isomeric Smiles
n1cnn(c1)CC1CNCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.3707783
LogD (pH = 7.4)
-2.89973
Log P
-0.1394981
Molar Refractivity
59.0111
Polarizability
18.022709
Polar Surface Area
42.74
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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