Molecule

ID:35330

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-17-9-2-3-11-10(4-9)8(7-14)5-13(11)6-12(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKey
JYRWZDUJNNTMMI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cc(OC)cc2)CC(=O)O
Isomeric Smiles
n1(cc(c2c1ccc(c2)OC)C=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7811468
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3919084
LogD (pH = 7.4)
-1.942441
Log P
1.3284982
Molar Refractivity
61.173
Polarizability
24.148525
Polar Surface Area
68.53
Rotatable Bonds
4
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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