Molecule

ID:1758

General Information
Structure
MolImage
Molecular Formula
C₂₂H₄₁NO₇
Molecular Mass
431.56344
Exact Mass
431.28830266
Charge
0
InChI
InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18-,21-,22-/m0/s1
InChIKey
INAPDIIIYSWKOC-GPHNJDIKSA-N
Canonic Smiles
CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](CO[C@H]([C@@H]1O)CO)CC(=O)NO
Isomeric Smiles
CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](CO[C@@H](CO)[C@@H]1O)CC(=O)NO
Calculated Properties
JChem
Acid pKa
8.90265
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
2.947251
LogD (pH = 7.4)
2.934046
Log P
2.947422
Molar Refractivity
112.4554
Polarizability
45.114143
Polar Surface Area
125.32
Rotatable Bonds
17
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.77
LOG S
-4.09
Solubility (Water)
3.49e-02 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