Molecule

ID:115131

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O
Molecular Mass
240.26058
Exact Mass
240.10111102
Charge
0
InChI
InChI=1S/C13H12N4O/c1-8-3-4-10(5-9(8)2)17-12-11(6-16-17)13(18)15-7-14-12/h3-7H,1-2H3,(H,14,15,18)
InChIKey
BXARNFFQUGEFKU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1C)n1ncc2c1nc[nH]c2=O
Isomeric Smiles
c12c(cnn1c1cc(c(cc1)C)C)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
9.516781
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.926657
LogD (pH = 7.4)
1.923766
Log P
1.926694
Molar Refractivity
70.5968
Polarizability
25.592432
Polar Surface Area
59.28
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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