Molecule

ID:115462

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₄O
Molecular Mass
254.28716
Exact Mass
254.11676109
Charge
0
InChI
InChI=1S/C14H14N4O/c1-8-4-5-12(9(2)6-8)18-13-11(7-15-18)10(3)16-17-14(13)19/h4-7H,1-3H3,(H,17,19)
InChIKey
FBKBWQSLXAFXRS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)n1ncc2c1c(=O)[nH]nc2C
Isomeric Smiles
c12n(ncc1c(n[nH]c2=O)C)c1c(cc(cc1)C)C
Calculated Properties
JChem
Acid pKa
10.81106
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8676946
LogD (pH = 7.4)
1.8675473
Log P
1.8676965
Molar Refractivity
74.3179
Polarizability
27.440435
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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