Molecule

ID:39374

General Information
Structure
Molecular Formula
C₁₂H₂₃NO₄
Molecular Mass
245.31532
Exact Mass
245.16270822
Charge
0
InChI
InChI=1S/C12H23NO4/c1-8(2)6-9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKey
XRVAMBSTOWHUMM-VIFPVBQESA-N
Canonic Smiles
CC(C[C@H](NC(=O)OC(C)(C)C)CC(=O)O)C
Isomeric Smiles
C([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)C
Calculated Properties
JChem
Acid pKa
4.7064877
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3948191
LogD (pH = 7.4)
-0.38292575
Log P
2.2523198
Molar Refractivity
63.6682
Polarizability
25.295286
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation