Molecule

ID:120237

General Information
Structure
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c14-10(15)6-5-9-12-8-4-2-1-3-7(8)11(16)13-9/h1-4H,5-6H2,(H,14,15)(H,12,13,16)
InChIKey
HYSISEGNFBAVMJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2ccccc2c(=O)[nH]1
Isomeric Smiles
c1(=O)[nH]c(nc2c1cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7864678
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1847506
LogD (pH = 7.4)
-2.7000754
Log P
0.2697941
Molar Refractivity
58.2832
Polarizability
21.080849
Polar Surface Area
78.76
Rotatable Bonds
3
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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