Molecule

ID:133751

General Information
Structure
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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([n+]1ccn(c1)CC(c1ccc(cc1Cl)Cl)OCc1ccc(cc1Cl)Cl)c1ccc(cc1)Cl.[Cl-]
Isomeric Smiles
c1cc(ccc1C(c1ccc(cc1)Cl)[n+]1ccn(c1)CC(c1ccc(cc1Cl)Cl)OCc1ccc(cc1Cl)Cl)Cl.[Cl-]
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
64.87654
Polar Surface Area
18.04
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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