Molecule

ID:102309

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁NO₄
Molecular Mass
231.28874
Exact Mass
231.14705816
Charge
0
InChI
InChI=1S/C11H21NO4/c1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey
ZIOCIQJXEKFHJO-QMMMGPOBSA-N
Canonic Smiles
CCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.198628
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0050616
LogD (pH = 7.4)
-0.70934385
Log P
2.3250458
Molar Refractivity
59.0963
Polarizability
23.466265
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