Molecule

ID:80708

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄O
Molecular Mass
228.24988
Exact Mass
228.10111102
Charge
0
InChI
InChI=1S/C12H12N4O/c1-8-10(12(17)16-13)7-14-11(15-8)9-5-3-2-4-6-9/h2-7H,13H2,1H3,(H,16,17)
InChIKey
YMKFWAHMWXBBLI-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cnc(nc1C)c1ccccc1
Isomeric Smiles
n1c(c(cnc1c1ccccc1)C(=O)NN)C
Calculated Properties
JChem
Acid pKa
12.993316
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2127577
LogD (pH = 7.4)
1.2134612
Log P
1.213471
Molar Refractivity
76.2874
Polarizability
24.838137
Polar Surface Area
80.9
Rotatable Bonds
2
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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