Molecule

ID:38794

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
InChIKey
SAPAUOFSCLCQJB-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cccc(c1)C(=O)O
Isomeric Smiles
c1c(cccc1NC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9121711
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9478238
LogD (pH = 7.4)
-0.66547173
Log P
2.5417898
Molar Refractivity
63.6064
Polarizability
23.793379
Polar Surface Area
75.63
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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