Molecule

ID:32330

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇BrN₂O₂
Molecular Mass
361.23308
Exact Mass
360.04733979
Charge
0
InChI
InChI=1S/C17H17BrN2O2/c1-2-20(13-8-4-3-5-9-13)17(22)14-10-6-7-11-15(14)19-16(21)12-18/h3-11H,2,12H2,1H3,(H,19,21)
InChIKey
AGAUZYYGXHEDTB-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)c1ccccc1NC(=O)CBr)c1ccccc1
Isomeric Smiles
C(=O)(c1c(NC(=O)CBr)cccc1)N(c1ccccc1)CC
Calculated Properties
JChem
Acid pKa
12.224003
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.246554
LogD (pH = 7.4)
3.246548
Log P
3.2465541
Molar Refractivity
92.0557
Polarizability
34.151222
Polar Surface Area
49.41
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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