Molecule

ID:102180

General Information
Structure
MolImage
Molecular Formula
C₈H₂₀CdCl₂NO₆P
Molecular Mass
440.538261
Exact Mass
440.94388736
Charge
0
InChI
InChI=1S/C8H20NO6P.Cd.2ClH/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10;;;/h8,10-11H,4-7H2,1-3H3;;2*1H/q;+2;;/p-2
InChIKey
RCOWLNSSDOITMP-UHFFFAOYSA-L
Canonic Smiles
OCC(COP(=O)(OCC[N+](C)(C)C)[O-])O.Cl[Cd]Cl
Isomeric Smiles
C[N+](C)(C)CCOP(=O)([O-])OCC(O)CO.Cl[Cd]Cl
Calculated Properties
JChem
Acid pKa
1.8553451
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.7048078
LogD (pH = 7.4)
-3.7047117
Log P
-5.7283115
Molar Refractivity
68.6823
Polarizability
23.408195
Polar Surface Area
99.05
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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