Molecule

ID:38555

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₃NO₄
Molecular Mass
245.31532
Exact Mass
245.16270822
Charge
0
InChI
InChI=1S/C12H23NO4/c1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m1/s1
InChIKey
PUQVQDMFCAGQQB-MRVPVSSYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H](C(=O)O)CC(C)(C)C
Isomeric Smiles
[C@@H](CC(C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.2519045
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1978521
LogD (pH = 7.4)
-0.52993435
Log P
2.4675434
Molar Refractivity
63.519
Polarizability
25.295286
Polar Surface Area
75.63
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
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References
Bioactivity
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