Molecule

ID:14353

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄
Molecular Mass
212.25048
Exact Mass
212.1061964
Charge
0
InChI
InChI=1S/C12H12N4/c1-2-7-3-4-10-8(5-7)6-9-11(13)15-16-12(9)14-10/h3-6H,2H2,1H3,(H3,13,14,15,16)
InChIKey
HYNZISBOSPUEJO-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)cc1c(n2)[nH]nc1N
Isomeric Smiles
c12c(nc3c(c1)c(n[nH]3)N)ccc(c2)CC
Calculated Properties
JChem
Acid pKa
14.890581
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5428953
LogD (pH = 7.4)
2.5449202
Log P
2.544946
Molar Refractivity
64.6031
Polarizability
25.371105
Polar Surface Area
67.59
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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