Molecule

ID:56538

General Information
Structure
Molecular Formula
C₁₈H₁₃Cl₂NO
Molecular Mass
330.20792
Exact Mass
329.0374194
Charge
0
InChI
InChI=1S/C18H13Cl2NO/c1-10-4-3-5-12(8-10)16-9-14(18(20)22)13-6-7-15(19)11(2)17(13)21-16/h3-9H,1-2H3
InChIKey
LMMOAOFJYYSYLM-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1cc(ccc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.985772
LogD (pH = 7.4)
5.985776
Log P
5.985776
Molar Refractivity
90.7454
Polarizability
37.0554
Polar Surface Area
29.96
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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