Molecule

ID:115421

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c18-13(19)9-17-12-6-2-1-5-11(12)16-14(17)10-4-3-7-15-8-10/h1-8H,9H2,(H,18,19)
InChIKey
XTUVSFMJGJWORJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(nc2c1cccc2)c1cccnc1
Isomeric Smiles
n1(c(nc2c1cccc2)c1cnccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.064316
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.24696837
LogD (pH = 7.4)
-1.3467519
Log P
0.5717971
Molar Refractivity
78.8945
Polarizability
28.212008
Polar Surface Area
68.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
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References
Bioactivity
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