Molecule

ID:56365

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₇BrClNO₂
Molecular Mass
418.71148
Exact Mass
417.01311847
Charge
0
InChI
InChI=1S/C20H17BrClNO2/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
ITZADMLGMIETRN-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)Cl)Br)C
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OCC(C)C)ccc1)ccc(c2)Br)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.2102704
LogD (pH = 7.4)
6.2102733
Log P
6.2102733
Molar Refractivity
103.6884
Polarizability
42.33701
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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