Molecule

ID:32407

General Information
Structure
Molecular Formula
C₁₅H₁₉BrN₂O₂
Molecular Mass
339.22756
Exact Mass
338.06298986
Charge
0
InChI
InChI=1S/C15H19BrN2O2/c1-11-5-7-18(8-6-11)15(20)12-3-2-4-13(9-12)17-14(19)10-16/h2-4,9,11H,5-8,10H2,1H3,(H,17,19)
InChIKey
QQEIVHPEEKVKBL-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)C(=O)N1CCC(CC1)C
Isomeric Smiles
C(=O)(N1CCC(CC1)C)c1cc(NC(=O)CBr)ccc1
Calculated Properties
JChem
Acid pKa
13.331492
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.369172
LogD (pH = 7.4)
2.3691723
Log P
2.3691728
Molar Refractivity
84.2201
Polarizability
31.084677
Polar Surface Area
49.41
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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