Molecule

ID:78060

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₄
Molecular Mass
243.29944
Exact Mass
243.14705816
Charge
0
InChI
InChI=1S/C12H21NO4/c1-8-9(7-14)13(12(5,6)16-8)10(15)17-11(2,3)4/h7-9H,1-6H3/t8-,9-/m0/s1
InChIKey
KDDCJBFJUBOMOR-IUCAKERBSA-N
Canonic Smiles
O=C[C@H]1[C@H](C)OC(N1C(=O)OC(C)(C)C)(C)C
Isomeric Smiles
O1C(N([C@H]([C@@H]1C)C=O)C(=O)OC(C)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
12.617226
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4074091
LogD (pH = 7.4)
1.4074064
Log P
1.4074091
Molar Refractivity
62.7599
Polarizability
24.824814
Polar Surface Area
55.84
Rotatable Bonds
3
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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