Molecule

ID:38478

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₃NO₄
Molecular Mass
257.32602
Exact Mass
257.16270822
Charge
0
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-6-4-9(5-7-10)8-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+
InChIKey
IHXBNSUFUFFBRL-AOOOYVTPSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H]1CC[C@@H](CC1)CC(=O)O
Isomeric Smiles
C1C[C@@H](CC[C@@H]1CC(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.21846
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7760246
LogD (pH = 7.4)
-0.9435563
Log P
2.077255
Molar Refractivity
66.621
Polarizability
26.41152
Polar Surface Area
75.63
Rotatable Bonds
5
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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