Molecule

ID:85490

General Information
Structure
MolImage
Molecular Formula
C₃₁H₂₅Cl₂NO₄
Molecular Mass
546.4405
Exact Mass
545.11606365
Charge
0
InChI
InChI=1S/C31H25ClN.ClHO4/c32-29-18-16-24(17-19-29)20-21-33-30(26-12-6-2-7-13-26)22-28(25-10-4-1-5-11-25)23-31(33)27-14-8-3-9-15-27;2-1(3,4)5/h1-19,22-23H,20-21H2;(H,2,3,4,5)/q+1;/p-1
InChIKey
IDKFWXYFHBTDMT-UHFFFAOYSA-M
Canonic Smiles
O=[Cl-](=O)(=O)=O.Clc1ccc(cc1)CC[n+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1
Isomeric Smiles
[n+]1(c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)CCc1ccc(cc1)Cl.[Cl-](=O)(=O)(=O)=O
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.2110624
LogD (pH = 7.4)
4.2110624
Log P
4.2110624
Molar Refractivity
139.3925
Polarizability
57.922848
Polar Surface Area
3.88
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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