Molecule

ID:57113

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃Cl₂NO
Molecular Mass
330.20792
Exact Mass
329.0374194
Charge
0
InChI
InChI=1S/C18H13Cl2NO/c1-2-11-3-8-16-14(9-11)15(18(20)22)10-17(21-16)12-4-6-13(19)7-5-12/h3-10H,2H2,1H3
InChIKey
WSNMGVFRZJOZNH-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)c(cc(n2)c1ccc(cc1)Cl)C(=O)Cl
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)c1ccc(cc1)Cl)C(=O)Cl)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.916889
LogD (pH = 7.4)
5.916923
Log P
5.9169235
Molar Refractivity
90.3052
Polarizability
37.129063
Polar Surface Area
29.96
Rotatable Bonds
3
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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