Molecule

ID:32265

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁BrN₂O₂
Molecular Mass
353.25414
Exact Mass
352.07863992
Charge
0
InChI
InChI=1S/C16H21BrN2O2/c1-19(12-7-3-2-4-8-12)16(21)13-9-5-6-10-14(13)18-15(20)11-17/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,20)
InChIKey
ZEQYCOHYFHSHOW-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccccc1C(=O)N(C1CCCCC1)C
Isomeric Smiles
C(=O)(c1c(NC(=O)CBr)cccc1)N(C1CCCCC1)C
Calculated Properties
JChem
Acid pKa
12.270559
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6810572
LogD (pH = 7.4)
3.6810527
Log P
3.6810582
Molar Refractivity
88.5437
Polarizability
32.907734
Polar Surface Area
49.41
Rotatable Bonds
4
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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