Molecule

ID:82144

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₄BrNO
Molecular Mass
422.35746
Exact Mass
421.10412639
Charge
0
InChI
InChI=1S/C24H24BrNO/c25-20-10-7-9-19(16-20)24(27)13-12-22-21-11-4-3-8-18(21)17-23(22)26-14-5-1-2-6-15-26/h3-4,7-13,16H,1-2,5-6,14-15,17H2
InChIKey
WQHYKKYGPXYPCL-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C(=O)/C=C/C1=C(Cc2c1cccc2)N1CCCCCC1
Isomeric Smiles
N1(C2=C(c3ccccc3C2)/C=C/C(=O)c2cccc(c2)Br)CCCCCC1
Calculated Properties
JChem
Acid pKa
16.275154
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2419672
LogD (pH = 7.4)
5.0091147
Log P
5.737443
Molar Refractivity
118.2545
Polarizability
43.986004
Polar Surface Area
20.31
Rotatable Bonds
4
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
No Data Available
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Molecule Details
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References
Bioactivity
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