Molecule

ID:5586

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₆
Molecular Mass
267.23472
Exact Mass
267.07428714
Charge
0
InChI
InChI=1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKey
DWYLZBJDRMVVPU-SNVBAGLBSA-N
Canonic Smiles
COC(=O)[C@@H](c1ccc(cc1C(=O)O)N)OC(=O)C
Isomeric Smiles
C(=O)(O)c1cc(N)ccc1[C@@H](OC(=O)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
4.3942633
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.9039106
LogD (pH = 7.4)
-2.6402159
Log P
0.05269814
Molar Refractivity
64.581
Polarizability
24.68828
Polar Surface Area
115.92
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.02
LOG S
-2.52
Solubility (Water)
8.12e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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