Molecule

ID:39521

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₃NO₄
Molecular Mass
245.31532
Exact Mass
245.16270822
Charge
0
InChI
InChI=1S/C12H23NO4/c1-8(2)7-9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15)/t9-/m0/s1
InChIKey
YXJFAOXATCRIKU-VIFPVBQESA-N
Canonic Smiles
CC(C[C@H](N(C(=O)OC(C)(C)C)C)C(=O)O)C
Isomeric Smiles
N(C)([C@@H](CC(C)C)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.24892
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1186714
LogD (pH = 7.4)
-0.60840935
Log P
2.3911724
Molar Refractivity
63.9406
Polarizability
25.295286
Polar Surface Area
66.84
Rotatable Bonds
6
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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