Molecule

ID:84196

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈BrNO
Molecular Mass
332.23492
Exact Mass
331.0571762
Charge
0
InChI
InChI=1S/C17H18BrNO/c1-12(2)13-8-10-15(11-9-13)19-17(20)16(18)14-6-4-3-5-7-14/h3-12,16H,1-2H3,(H,19,20)
InChIKey
ZHZYPTPLQVRAMY-UHFFFAOYSA-N
Canonic Smiles
BrC(c1ccccc1)C(=O)Nc1ccc(cc1)C(C)C
Isomeric Smiles
N(c1ccc(cc1)C(C)C)C(=O)C(c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
13.576629
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.115234
LogD (pH = 7.4)
5.1152334
Log P
5.115234
Molar Refractivity
87.2064
Polarizability
32.835846
Polar Surface Area
29.1
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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