Molecule

ID:115930

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄
Molecular Mass
216.28224
Exact Mass
216.13749653
Charge
0
InChI
InChI=1S/C12H16N4/c1-9-2-3-10-11(8-9)15-12(14-10)16-6-4-13-5-7-16/h2-3,8,13H,4-7H2,1H3,(H,14,15)
InChIKey
LRMBCDPHCKDMHP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)nc([nH]2)N1CCNCC1
Isomeric Smiles
c1(nc2c([nH]1)ccc(c2)C)N1CCNCC1
Calculated Properties
JChem
Acid pKa
12.551545
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7183661
LogD (pH = 7.4)
0.5413434
Log P
2.029291
Molar Refractivity
64.667
Polarizability
25.730627
Polar Surface Area
43.95
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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