Molecule

ID:31311

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-7-5-10(14)13(11(7)15)9-4-2-3-8(6-9)12(16)17/h2-4,6-7H,5H2,1H3,(H,16,17)
InChIKey
XYGODKUTURWIHD-UHFFFAOYSA-N
Canonic Smiles
CC1CC(=O)N(C1=O)c1cccc(c1)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1=O)C)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.893145
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5235716
LogD (pH = 7.4)
-2.1283875
Log P
1.0887321
Molar Refractivity
58.7864
Polarizability
22.469452
Polar Surface Area
74.68
Rotatable Bonds
2
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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