Molecule

ID:66847

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄
Molecular Mass
164.20768
Exact Mass
164.1061964
Charge
0
InChI
InChI=1S/C8H12N4/c1-2-8(11-10-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
InChIKey
MIPXOMNITKFHDA-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)c1cccnn1
Isomeric Smiles
c1(cccnn1)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.996244
LogD (pH = 7.4)
-1.4043902
Log P
-0.05762353
Molar Refractivity
49.2619
Polarizability
17.8458
Polar Surface Area
41.05
Rotatable Bonds
1
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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