Molecule

ID:61138

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄O
Molecular Mass
252.27128
Exact Mass
252.10111102
Charge
0
InChI
InChI=1S/C14H12N4O/c1-9-12(10(2)19)8-15-14-16-13(17-18(9)14)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey
VLMRLISNYLEXCB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cnc2n(c1C)nc(n2)c1ccccc1
Isomeric Smiles
n12c(nc(n1)c1ccccc1)ncc(c2C)C(=O)C
Calculated Properties
JChem
Acid pKa
15.407709
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.373309
LogD (pH = 7.4)
2.37331
Log P
2.37331
Molar Refractivity
94.5685
Polarizability
27.292532
Polar Surface Area
60.15
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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