Molecule

ID:25258

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₃NO₄
Molecular Mass
245.31532
Exact Mass
245.16270822
Charge
0
InChI
InChI=1S/C12H23NO4/c1-3-5-16-9-11(14)7-13-8-12(15)10-17-6-4-2/h3-4,11-15H,1-2,5-10H2
InChIKey
FOLUGAPHACONGE-UHFFFAOYSA-N
Canonic Smiles
C=CCOCC(CNCC(COCC=C)O)O
Isomeric Smiles
C(=C)COCC(O)CNCC(O)COCC=C
Calculated Properties
JChem
Acid pKa
13.803699
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.1998832
LogD (pH = 7.4)
-1.8859823
Log P
-0.084999725
Molar Refractivity
67.0308
Polarizability
26.510435
Polar Surface Area
70.95
Rotatable Bonds
12
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