Molecule

ID:2931

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₂BrNO
Molecular Mass
420.34158
Exact Mass
419.08847633
Charge
0
InChI
InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3
InChIKey
YATCZCSDJCQNAL-UHFFFAOYSA-N
Canonic Smiles
C=CCN(Cc1ccc(cc1)c1ccc(cc1)C(=O)c1ccc(cc1)Br)C
Isomeric Smiles
CN(CC=C)Cc1ccc(cc1)c1ccc(cc1)C(=O)c1ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6197464
LogD (pH = 7.4)
5.365171
Log P
6.5212235
Molar Refractivity
117.0979
Polarizability
46.06171
Polar Surface Area
20.31
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.79
LOG S
-6.69
Solubility (Water)
8.61e-05 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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