Molecule

ID:1088

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₀Cl₂F₃NO
Molecular Mass
500.4237096
Exact Mass
499.16565461
Charge
0
InChI
InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
InChIKey
FOHHNHSLJDZUGQ-UHFFFAOYSA-N
Canonic Smiles
CCCCN(CCC(c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O)CCCC
Isomeric Smiles
Clc1c2cc(C(O)CCN(CCCC)CCCC)c3c(c2cc(Cl)c1)cc(cc3)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.470627
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.592538
LogD (pH = 7.4)
5.4610047
Log P
8.056956
Molar Refractivity
131.6595
Polarizability
52.36676
Polar Surface Area
23.47
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
7.34
LOG S
-6.66
Solubility (Water)
1.11e-04 g/l
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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