Molecule

ID:70614

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₇ClF₅NO
Molecular Mass
523.965096
Exact Mass
523.17013327
Charge
0
InChI
InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
InChIKey
MDLAAYDRRZXJIF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl
Isomeric Smiles
N1(CCC(CC1)(O)c1cc(c(cc1)Cl)C(F)(F)F)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
13.904141
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0664387
LogD (pH = 7.4)
5.6779814
Log P
7.2468624
Molar Refractivity
132.6391
Polarizability
49.68096
Polar Surface Area
23.47
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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