Molecule

ID:115384

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈Cl₂O₃
Molecular Mass
365.25042
Exact Mass
364.0632998
Charge
0
InChI
InChI=1S/C19H18Cl2O3/c1-10-4-3-5-13(11(10)2)17-14(9-22)19(18(17)23)24-16-7-6-12(20)8-15(16)21/h3-8,14,17,19,22H,9H2,1-2H3
InChIKey
ZYWHAHLJZWOSNE-UHFFFAOYSA-N
Canonic Smiles
OCC1C(Oc2ccc(cc2Cl)Cl)C(=O)C1c1cccc(c1C)C
Isomeric Smiles
C1(C(=O)C(C1CO)Oc1c(cc(cc1)Cl)Cl)c1c(c(ccc1)C)C
Calculated Properties
JChem
Acid pKa
11.315632
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.943715
LogD (pH = 7.4)
4.943663
Log P
4.943716
Molar Refractivity
95.4605
Polarizability
37.07076
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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