Molecule

ID:31354

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c1-17-7-6-12(16-17)13-8-10(14(18)19)9-4-2-3-5-11(9)15-13/h2-8H,1H3,(H,18,19)
InChIKey
ILLQJQOHSVFYPT-UHFFFAOYSA-N
Canonic Smiles
Cn1ccc(n1)c1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
n1c(c2nc3c(c(c2)C(=O)O)cccc3)ccn1C
Calculated Properties
JChem
Acid pKa
3.5565019
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6966657
LogD (pH = 7.4)
-0.7228984
Log P
2.6352694
Molar Refractivity
80.5311
Polarizability
28.819675
Polar Surface Area
68.01
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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