Molecule

ID:5008

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₅NO₅
Molecular Mass
263.3306
Exact Mass
263.17327291
Charge
0
InChI
InChI=1S/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12-/m1/s1
InChIKey
MSXUDXAZMKOOST-YBXAARCKSA-N
Canonic Smiles
CCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)N)O
Isomeric Smiles
[C@H]1(OCCCCCC)[C@H](O)[C@H]([C@@H](O)[C@H](O1)CO)N
Calculated Properties
JChem
Acid pKa
12.674377
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.0332685
LogD (pH = 7.4)
-1.6022972
Log P
-0.18325816
Molar Refractivity
65.4077
Polarizability
26.94129
Polar Surface Area
105.17
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.48
LOG S
-0.86
Solubility (Water)
3.61e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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