Molecule

ID:132292

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₆
Molecular Mass
281.2613
Exact Mass
281.08993721
Charge
0
InChI
InChI=1S/C13H15NO6/c1-19-11(15)7-10(12(16)17)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,16,17)/t10-/m0/s1
InChIKey
PHMBNDDHIBIDRQ-JTQLQIEISA-N
Canonic Smiles
COC(=O)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
Isomeric Smiles
COC(=O)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.558094
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8477773
LogD (pH = 7.4)
-2.269227
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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