Molecule

ID:77944

General Information
Structure
Molecular Formula
C₁₂H₁₄N₄
Molecular Mass
214.26636
Exact Mass
214.12184647
Charge
0
InChI
InChI=1S/C12H14N4/c1-13-7-10-8-14-12(15-9-10)16-11-5-3-2-4-6-11/h2-6,8-9,13H,7H2,1H3,(H,14,15,16)
InChIKey
IFWJJBILYKUROD-UHFFFAOYSA-N
Canonic Smiles
CNCc1cnc(nc1)Nc1ccccc1
Isomeric Smiles
n1cc(cnc1Nc1ccccc1)CNC
Calculated Properties
JChem
Acid pKa
13.362951
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3150129
LogD (pH = 7.4)
0.15062429
Log P
1.726796
Molar Refractivity
64.4025
Polarizability
24.482552
Polar Surface Area
49.84
Rotatable Bonds
4
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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