Molecule

ID:30291

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-16-8-4-2-7(3-5-8)10-9(11(14)15)6-12-13-10/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKey
YNHHGNUVCCLFDC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1n[nH]cc1C(=O)O
Isomeric Smiles
c1(c(n[nH]c1)c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3858202
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.30701736
LogD (pH = 7.4)
-1.6001539
Log P
1.8104172
Molar Refractivity
58.229
Polarizability
22.934668
Polar Surface Area
75.21
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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