Molecule

ID:131078

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₂
Molecular Mass
226.2307
Exact Mass
226.07422757
Charge
0
InChI
InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3
InChIKey
UKHFPVCOXBJPIN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ncc2c(c1)c1ccccc1[nH]2
Isomeric Smiles
COC(=O)c1cc2c3ccccc3[nH]c2cn1
Calculated Properties
JChem
Acid pKa
12.010716
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0623708
LogD (pH = 7.4)
2.062529
Log P
2.0625405
Molar Refractivity
62.9686
Polarizability
26.619177
Polar Surface Area
54.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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