Molecule

ID:33785

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-8-10(11(12(14)15)13-17-8)7-16-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKey
ANYZXRACRRTPTD-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1COc1ccccc1)C(=O)O
Isomeric Smiles
c1(c(c(on1)C)COc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8695574
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5125366
LogD (pH = 7.4)
-1.0814656
Log P
2.1475875
Molar Refractivity
60.6097
Polarizability
22.590244
Polar Surface Area
72.56
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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