Molecule

ID:56529

General Information
Structure
Molecular Formula
C₂₀H₁₇Cl₂NO₂
Molecular Mass
374.26048
Exact Mass
373.06363415
Charge
0
InChI
InChI=1S/C20H17Cl2NO2/c1-12(2)11-25-15-5-3-4-13(8-15)19-10-17(20(22)24)16-9-14(21)6-7-18(16)23-19/h3-10,12H,11H2,1-2H3
InChIKey
OYWWRADBYDFBSX-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)Cl)Cl)C
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OCC(C)C)ccc1)ccc(c2)Cl)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.0455623
LogD (pH = 7.4)
6.045565
Log P
6.045565
Molar Refractivity
100.8704
Polarizability
41.553886
Polar Surface Area
39.19
Rotatable Bonds
5
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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