Molecule

ID:105195

General Information
Structure
MolImage
Molecular Formula
C₃₁H₂₃Cl₇N₂O
Molecular Mass
687.69812
Exact Mass
683.96300713
Charge
0
InChI
InChI=1S/C31H23Cl6N2O.ClH/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36;/h1-16,19,30-31H,17-18H2;1H/q+1;/p-1
InChIKey
YGEIMSMISRCBFF-UHFFFAOYSA-M
Canonic Smiles
Clc1ccc(cc1)C(n1cc[n+](c1)CC(c1ccc(cc1Cl)Cl)OCc1ccc(cc1Cl)Cl)c1ccc(cc1)Cl.[Cl-]
Isomeric Smiles
[Cl-].Clc1ccc(cc1)C(n1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2c(Cl)cc(Cl)cc2)c1)c1ccc(Cl)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
7.1248426
LogD (pH = 7.4)
7.1248426
Log P
7.1248426
Molar Refractivity
166.5158
Polarizability
64.89699
Polar Surface Area
18.04
Rotatable Bonds
9
Lipinski's Rule of Five
false
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