Molecule

ID:56552

General Information
Structure
Molecular Formula
C₁₈H₁₃Cl₂NO₂
Molecular Mass
346.20732
Exact Mass
345.03233402
Charge
0
InChI
InChI=1S/C18H13Cl2NO2/c1-10-15(19)8-7-13-14(18(20)22)9-16(21-17(10)13)11-3-5-12(23-2)6-4-11/h3-9H,1-2H3
InChIKey
JEOHKLKOKMKHFI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.314678
LogD (pH = 7.4)
5.3146834
Log P
5.3146834
Molar Refractivity
92.1674
Polarizability
37.78786
Polar Surface Area
39.19
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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