Molecule

ID:84223

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅BrClNO₂
Molecular Mass
416.6956
Exact Mass
414.99746841
Charge
0
InChI
InChI=1S/C20H15BrClNO2/c21-19(14-4-2-1-3-5-14)20(24)23-16-8-12-18(13-9-16)25-17-10-6-15(22)7-11-17/h1-13,19H,(H,23,24)
InChIKey
XGLQPIGNKJEZEV-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)Br)Nc1ccc(cc1)Oc1ccc(cc1)Cl
Isomeric Smiles
N(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C(c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
13.674488
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.9745564
LogD (pH = 7.4)
5.9745564
Log P
5.9745564
Molar Refractivity
104.0612
Polarizability
39.6205
Polar Surface Area
38.33
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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