Molecule

ID:102114

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₆
Molecular Mass
267.23472
Exact Mass
267.07428714
Charge
0
InChI
InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKey
XYXYXSKSTZAEJW-VIFPVBQESA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CC(=O)O)OCc1ccccc1
Isomeric Smiles
OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4672694
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.5431607
LogD (pH = 7.4)
-4.6141987
Log P
0.94208765
Molar Refractivity
62.2127
Polarizability
24.478523
Polar Surface Area
112.93
Rotatable Bonds
7
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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