Molecule

ID:131356

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₆
Molecular Mass
281.2613
Exact Mass
281.08993721
Charge
0
InChI
InChI=1S/C13H15NO6/c1-19-12(17)10(7-11(15)16)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,15,16)/t10-/m0/s1
InChIKey
MFFFBNAPQRDRQW-JTQLQIEISA-N
Canonic Smiles
COC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
Isomeric Smiles
COC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.8942525
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5232538
LogD (pH = 7.4)
-2.12857
Log P
1.0879817
Molar Refractivity
66.9818
Polarizability
26.53272
Polar Surface Area
101.93
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation