Molecule

ID:67030

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄
Molecular Mass
216.28224
Exact Mass
216.13749653
Charge
0
InChI
InChI=1S/C12H16N4/c1-2-11-10(8-15-12(11)14-3-1)9-16-6-4-13-5-7-16/h1-3,8,13H,4-7,9H2,(H,14,15)
InChIKey
MCGNRNJEWMZYON-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)Cc1c[nH]c2c1cccn2
Isomeric Smiles
c12c(cccn1)c(c[nH]2)CN1CCNCC1
Calculated Properties
JChem
Acid pKa
15.169161
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.6613135
LogD (pH = 7.4)
-1.3042736
Log P
0.6272659
Molar Refractivity
64.2383
Polarizability
25.526133
Polar Surface Area
43.95
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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