Molecule
ID:78875
General Information
Molecular Formula
C₂₇H₁₈Cl₂O₂
Molecular Mass
445.33662
Exact Mass
444.06838518
Charge
0
InChI
InChI=1S/C27H18Cl2O2/c28-21-12-9-18(15-22(21)29)25(26-19-7-3-1-5-16(19)10-13-23(26)30)27-20-8-4-2-6-17(20)11-14-24(27)31/h1-15,25,30-31H
InChIKey
JYCJMWYFLAEPFC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1C(c1c(O)ccc3c1cccc3)c1ccc(c(c1)Cl)Cl)cccc2
Isomeric Smiles
Clc1cc(ccc1Cl)C(c1c(ccc2ccccc12)O)c1c(ccc2ccccc12)O
Calculated Properties
JChem
Acid pKa
9.593315
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
8.065741
LogD (pH = 7.4)
8.063014
Log P
8.065775
Molar Refractivity
126.9106
Polarizability
51.30521
Polar Surface Area
40.46
Rotatable Bonds
3
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
No Data Available
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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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