Molecule

ID:38484

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₄
Molecular Mass
243.29944
Exact Mass
243.14705816
Charge
0
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9-
InChIKey
KXMRDHPZQHAXML-KYZUINATSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H]1CC[C@H](CC1)C(=O)O
Isomeric Smiles
C1[C@H](CC[C@@H](C1)C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.9253504
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.30738303
LogD (pH = 7.4)
-1.3116564
Log P
1.8886535
Molar Refractivity
62.0459
Polarizability
24.582556
Polar Surface Area
75.63
Rotatable Bonds
4
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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