Molecule

ID:42774

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₃
Molecular Mass
243.21816
Exact Mass
243.06439116
Charge
0
InChI
InChI=1S/C12H9N3O3/c1-17-8-4-2-7(3-5-8)10-9-6-18-15-11(9)12(16)14-13-10/h2-6H,1H3,(H,14,16)
InChIKey
AVSDLKCPVLCUBK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1n[nH]c(=O)c2c1con2
Isomeric Smiles
c12c(c(=O)[nH]nc1c1ccc(cc1)OC)noc2
Calculated Properties
JChem
Acid pKa
10.111989
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3294547
LogD (pH = 7.4)
1.3287181
Log P
1.3294641
Molar Refractivity
63.7022
Polarizability
23.16243
Polar Surface Area
76.72
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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