Molecule

ID:37986

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c1-9-7-11(10-5-3-2-4-6-10)15-13-8-12(14(18)19)16-17(9)13/h2-8H,1H3,(H,18,19)
InChIKey
WSVXLVVUFWLVNB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)nc(cc2C)c1ccccc1
Isomeric Smiles
c12n(nc(c1)C(=O)O)c(cc(n2)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
3.1338537
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.58949006
LogD (pH = 7.4)
-0.5273916
Log P
2.9290428
Molar Refractivity
80.5717
Polarizability
27.435946
Polar Surface Area
67.49
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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