Molecule

ID:16532

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄
Molecular Mass
216.28224
Exact Mass
216.13749653
Charge
0
InChI
InChI=1S/C12H16N4/c1-2-4-11-10(3-1)14-12(15-11)9-16-7-5-13-6-8-16/h1-4,13H,5-9H2,(H,14,15)
InChIKey
HZGYQWFLJSXVDQ-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)Cc1nc2c([nH]1)cccc2
Isomeric Smiles
c1([nH]c2c(n1)cccc2)CN1CCNCC1
Calculated Properties
JChem
Acid pKa
11.48274
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5065012
LogD (pH = 7.4)
-1.0689492
Log P
0.73813885
Molar Refractivity
63.5936
Polarizability
26.22145
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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