Molecule

ID:32353

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇BrN₂O₃
Molecular Mass
341.20038
Exact Mass
340.04225441
Charge
0
InChI
InChI=1S/C14H17BrN2O3/c15-8-13(18)17-11-4-1-3-10(7-11)14(19)16-9-12-5-2-6-20-12/h1,3-4,7,12H,2,5-6,8-9H2,(H,16,19)(H,17,18)
InChIKey
WVTUWBFXDJJNDY-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)C(=O)NCC1CCCO1
Isomeric Smiles
C(=O)(NCC1OCCC1)c1cc(NC(=O)CBr)ccc1
Calculated Properties
JChem
Acid pKa
13.31291
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4267004
LogD (pH = 7.4)
1.4267001
Log P
1.4267006
Molar Refractivity
80.8875
Polarizability
30.025553
Polar Surface Area
67.43
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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