Molecule

ID:38455

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₇
Molecular Mass
291.29764
Exact Mass
291.13180202
Charge
0
InChI
InChI=1S/C12H21NO7/c1-11(2,3)19-9(16)13(18-7-8(14)15)10(17)20-12(4,5)6/h7H2,1-6H3,(H,14,15)
InChIKey
PXAKWBDTOCTFOJ-UHFFFAOYSA-N
Canonic Smiles
O=C(N(C(=O)OC(C)(C)C)OCC(=O)O)OC(C)(C)C
Isomeric Smiles
N(OCC(=O)O)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.7846115
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.44052407
LogD (pH = 7.4)
-1.1117982
Log P
2.157584
Molar Refractivity
67.2217
Polarizability
26.936865
Polar Surface Area
102.37
Rotatable Bonds
7
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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