Molecule

ID:71586

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄O
Molecular Mass
242.27646
Exact Mass
242.11676109
Charge
0
InChI
InChI=1S/C13H14N4O/c1-18-11-5-3-10(4-6-11)16-17-13-7-2-9(14)8-12(13)15/h2-8H,14-15H2,1H3/b17-16+
InChIKey
CICOCOPSWDGVSR-WUKNDPDISA-N
Canonic Smiles
COc1ccc(cc1)/N=N/c1ccc(cc1N)N
Isomeric Smiles
N(=N\c1ccc(cc1)OC)/c1c(cc(N)cc1)N
Calculated Properties
JChem
Acid pKa
18.060116
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.559216
LogD (pH = 7.4)
2.5635607
Log P
2.5636163
Molar Refractivity
76.241
Polarizability
26.358746
Polar Surface Area
85.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation