Molecule

ID:38793

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₆
Molecular Mass
281.2613
Exact Mass
281.08993721
Charge
0
InChI
InChI=1S/C13H15NO6/c1-13(2,3)20-12(19)14-8-6-4-5-7(10(15)16)9(8)11(17)18/h4-6H,1-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKey
PZTGKHDIUBIWHZ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1C(=O)O)C(=O)O)OC(C)(C)C
Isomeric Smiles
c1(c(cccc1NC(=O)OC(C)(C)C)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2926698
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.3646191
LogD (pH = 7.4)
-3.5705013
Log P
2.1993728
Molar Refractivity
70.8626
Polarizability
26.237858
Polar Surface Area
112.93
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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