Molecule

ID:78357

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂
Molecular Mass
180.20532
Exact Mass
180.06874827
Charge
0
InChI
InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
InChIKey
PCNDJXKNXGMECE-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)nc1c(n2)cccc1
Isomeric Smiles
n1c2c(nc3ccccc13)cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
3.06
LogD (pH = 5.5)
3.06
Log P
3.06
Rotatable Bonds
0
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
2.70
Polar Surface Area
25.78
Polarizability
19.41
Molar Refractivity
53.16
LOG S
-2.39
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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