Molecule

ID:56520

General Information
Structure
Molecular Formula
C₁₈H₁₃Cl₂NO₂
Molecular Mass
346.20732
Exact Mass
345.03233402
Charge
0
InChI
InChI=1S/C18H13Cl2NO2/c1-2-23-13-5-3-4-11(8-13)17-10-15(18(20)22)14-9-12(19)6-7-16(14)21-17/h3-10H,2H2,1H3
InChIKey
WYEAMTITTDNDDF-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)Cl)Cl
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OCC)ccc1)ccc(c2)Cl)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.158067
LogD (pH = 7.4)
5.15807
Log P
5.15807
Molar Refractivity
91.8748
Polarizability
37.865284
Polar Surface Area
39.19
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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