Molecule

ID:120189

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-17-8-2-3-10-9(6-8)11(14)4-5-13(10)7-12(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKey
PBBUYPDMONTIDR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(=O)ccn2CC(=O)O
Isomeric Smiles
n1(c2c(c(=O)cc1)cc(cc2)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.74522
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.6491204
LogD (pH = 7.4)
-2.1805892
Log P
1.1061743
Molar Refractivity
61.8013
Polarizability
22.836136
Polar Surface Area
66.84
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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