Molecule

ID:56518

General Information
Structure
Molecular Formula
C₁₈H₁₃Cl₂NO₃
Molecular Mass
362.20672
Exact Mass
361.02724864
Charge
0
InChI
InChI=1S/C18H13Cl2NO3/c1-23-11-4-6-17(24-2)14(8-11)16-9-13(18(20)22)12-7-10(19)3-5-15(12)21-16/h3-9H,1-2H3
InChIKey
QNDADZRTHPQVEJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1nc2ccc(cc2c(c1)C(=O)Cl)Cl)OC
Isomeric Smiles
c1(nc2c(c(c1)C(=O)Cl)cc(cc2)Cl)c1c(ccc(c1)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.6435905
LogD (pH = 7.4)
4.643591
Log P
4.643591
Molar Refractivity
93.5894
Polarizability
38.53797
Polar Surface Area
48.42
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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