Molecule
ID:80441
General Information
Molecular Formula
C₂₅H₂₈Cl₂O
Molecular Mass
415.39522
Exact Mass
414.15172088
Charge
0
InChI
InChI=1S/C25H28Cl2O/c1-6-17-14-19-20(25(4,5)12-11-24(19,2)3)15-18(17)23(28)10-8-16-7-9-21(26)22(27)13-16/h7-10,13-15H,6,11-12H2,1-5H3
InChIKey
MFXMPQHOPZLOMG-UHFFFAOYSA-N
Canonic Smiles
CCc1cc2c(cc1C(=O)/C=C/c1ccc(c(c1)Cl)Cl)C(C)(C)CCC2(C)C
Isomeric Smiles
O=C(c1c(cc2c(c1)C(CCC2(C)C)(C)C)CC)/C=C/c1ccc(c(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
16.925322
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
8.682792
LogD (pH = 7.4)
8.682792
Log P
8.682792
Molar Refractivity
121.6584
Polarizability
46.541042
Polar Surface Area
17.07
Rotatable Bonds
4
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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