Molecule

ID:12847

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-2-17-9-5-3-4-7-10(9)13-6-8(11(7)14)12(15)16/h3-6H,2H2,1H3,(H,13,14)(H,15,16)
InChIKey
QCWQXUIPKUUXKJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc2c1ncc(c2O)C(=O)O
Isomeric Smiles
c1cc(c2c(c1)c(c(cn2)C(=O)O)O)OCC
Calculated Properties
JChem
Acid pKa
3.4644127
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.3057784
LogD (pH = 7.4)
-1.0523577
Log P
2.3340547
Molar Refractivity
60.4282
Polarizability
24.24608
Polar Surface Area
79.65
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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