Molecule

ID:12802

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁N₃O₂
Molecular Mass
277.27744
Exact Mass
277.08512661
Charge
0
InChI
InChI=1S/C16H11N3O2/c20-14(21)9-19-13-8-4-1-5-10(13)15-16(19)18-12-7-3-2-6-11(12)17-15/h1-8H,9H2,(H,20,21)
InChIKey
FGDLTDGMACYSMB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c2ccccc2c2c1nc1ccccc1n2
Isomeric Smiles
c1ccc2c(c1)nc1c(n2)n(c2c1cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.3684063
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7089257
LogD (pH = 7.4)
-0.041951783
Log P
2.87169
Molar Refractivity
75.4265
Polarizability
32.343483
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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