Molecule

ID:60983

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄O
Molecular Mass
228.24988
Exact Mass
228.10111102
Charge
0
InChI
InChI=1S/C12H12N4O/c13-10-7-11(17)15-12(14-10)16-6-5-8-3-1-2-4-9(8)16/h1-4,7H,5-6H2,(H3,13,14,15,17)
InChIKey
VVPRPPCTZQISAB-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(=O)[nH]c(n1)N1CCc2c1cccc2
Isomeric Smiles
c1(nc(cc(=O)[nH]1)N)N1c2c(CC1)cccc2
Calculated Properties
JChem
Acid pKa
11.149084
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0999234
LogD (pH = 7.4)
1.1080625
Log P
1.1082369
Molar Refractivity
74.9619
Polarizability
23.814005
Polar Surface Area
70.72
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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