Molecule

ID:119795

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₃NO₅
Molecular Mass
249.30402
Exact Mass
249.15762284
Charge
0
InChI
InChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2
InChIKey
URQQEIOTRWJXBA-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)O)NC(=O)OC(C)(C)C)C.O
Isomeric Smiles
C(=O)(NC(C(=O)O)CC(C)C)OC(C)(C)C.O
Calculated Properties
JChem
Acid pKa
4.1984906
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8473822
LogD (pH = 7.4)
-0.86698675
Log P
2.1674962
Molar Refractivity
59.0439
Polarizability
23.466265
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation