Molecule

ID:37800

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄O₃
Molecular Mass
284.27008
Exact Mass
284.09094026
Charge
0
InChI
InChI=1S/C14H12N4O3/c1-9-2-4-10(5-3-9)18-6-11-13(16-18)15-8-17(14(11)21)7-12(19)20/h2-6,8H,7H2,1H3,(H,19,20)
InChIKey
XPJPVBZSWRQTRN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c(c1=O)cn(n2)c1ccc(cc1)C
Isomeric Smiles
c1c(ccc(c1)n1nc2c(c1)c(=O)n(cn2)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.0589948
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.78842336
LogD (pH = 7.4)
-1.8470575
Log P
1.6200986
Molar Refractivity
77.5971
Polarizability
28.075788
Polar Surface Area
87.79
Rotatable Bonds
3
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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