Molecule

ID:40451

General Information
Structure
Molecular Formula
C₁₈H₁₂Cl₂O₂
Molecular Mass
331.19268
Exact Mass
330.02143498
Charge
0
InChI
InChI=1S/C18H12Cl2O2/c19-14-7-5-13(17(20)9-14)11-22-18-8-6-12-3-1-2-4-15(12)16(18)10-21/h1-10H,11H2
InChIKey
MBLSKTHLXLXJBL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(OCc2ccc(cc2Cl)Cl)ccc2c1cccc2
Isomeric Smiles
c1(c2c(ccc1OCc1c(cc(cc1)Cl)Cl)cccc2)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.450116
LogD (pH = 7.4)
5.450116
Log P
5.450116
Molar Refractivity
89.7776
Polarizability
35.566887
Polar Surface Area
26.3
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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