Molecule

ID:39269

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂O₅
Molecular Mass
280.27654
Exact Mass
280.10592162
Charge
0
InChI
InChI=1S/C13H16N2O5/c1-13(2,3)20-12(19)15-9-6-4-8(5-7-9)14-10(16)11(17)18/h4-7H,1-3H3,(H,14,16)(H,15,19)(H,17,18)
InChIKey
QABHBMHRTNUBPB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)NC(=O)C(=O)O)OC(C)(C)C
Isomeric Smiles
c1(ccc(cc1)NC(=O)C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
2.2596343
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.985709
LogD (pH = 7.4)
-1.4376905
Log P
2.0815115
Molar Refractivity
73.0081
Polarizability
26.925133
Polar Surface Area
104.73
Rotatable Bonds
5
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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