Molecule

ID:133730

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇K₃N₂O₁₀
Molecular Mass
442.54428
Exact Mass
441.97943979
Charge
0
InChI
InChI=1S/C10H16N2O8.3K.2H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;2*1H2/q;3*+1;;/p-3
InChIKey
MAPFUJCWRWFQIY-UHFFFAOYSA-K
Canonic Smiles
[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)O)CC(=O)[O-].O.O.[K+].[K+].[K+]
Isomeric Smiles
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.[K+].[K+].[K+]
Calculated Properties
JChem
Acid pKa
1.486185
H Acceptors
10
H Donor
1
LogD (pH = 5.5)
-10.586659
LogD (pH = 7.4)
-14.721412
Log P
-5.221795
Molar Refractivity
94.8569
Polarizability
24.339533
Polar Surface Area
164.17
Rotatable Bonds
11
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