Molecule

ID:39702

General Information
Structure
Molecular Formula
C₁₂H₉N₃O₃
Molecular Mass
243.21816
Exact Mass
243.06439116
Charge
0
InChI
InChI=1S/C12H9N3O3/c1-18-10-4-2-9(3-5-10)15-7-8(6-13)11(16)14-12(15)17/h2-5,7H,1H3,(H,14,16,17)
InChIKey
IUHGJPXHOBKFCM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1cc(C#N)c(=O)[nH]c1=O
Isomeric Smiles
c1(=O)[nH]c(=O)c(cn1c1ccc(cc1)OC)C#N
Calculated Properties
JChem
Acid pKa
1.675448
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2568119
LogD (pH = 7.4)
-1.2623426
Log P
0.68053085
Molar Refractivity
62.1604
Polarizability
23.394936
Polar Surface Area
82.43
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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