Molecule

ID:33016

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c1-12(2,3)11(17)14-8-7(10(15)16)5-6-13-9(8)18-4/h5-6H,1-4H3,(H,14,17)(H,15,16)
InChIKey
JRSXXSCWNLJULV-UHFFFAOYSA-N
Canonic Smiles
COc1nccc(c1NC(=O)C(C)(C)C)C(=O)O
Isomeric Smiles
c1cnc(c(c1C(=O)O)NC(=O)C(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
3.7791257
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8145131
LogD (pH = 7.4)
-0.73484164
Log P
2.5371892
Molar Refractivity
66.4994
Polarizability
24.765001
Polar Surface Area
88.52
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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