Molecule

ID:70026

General Information
Structure
Molecular Formula
C₁₀H₁₉NO₄
Molecular Mass
217.26216
Exact Mass
217.13140809
Charge
0
InChI
InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m1/s1
InChIKey
SZXBQTSZISFIAO-SSDOTTSWSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H](C(=O)O)C(C)C
Isomeric Smiles
C(=O)([C@H](NC(=O)OC(C)(C)C)C(C)C)O
Calculated Properties
JChem
Acid pKa
4.134047
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.41959026
LogD (pH = 7.4)
-1.2763473
Log P
1.8008813
Molar Refractivity
54.3659
Polarizability
21.639687
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation