Molecule

ID:80277

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀BrN₃O₄
Molecular Mass
458.3052
Exact Mass
457.06371814
Charge
0
InChI
InChI=1S/C21H20BrN3O4/c1-13(26)25-15-4-6-16(7-5-15)29-10-2-9-23-21(28)20(27)18-12-24-19-8-3-14(22)11-17(18)19/h3-8,11-12,24H,2,9-10H2,1H3,(H,23,28)(H,25,26)
InChIKey
YQWDHHYGBXOLGJ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)OCCCNC(=O)C(=O)c1c[nH]c2c1cc(Br)cc2
Isomeric Smiles
[nH]1cc(c2cc(ccc12)Br)C(=O)C(=O)NCCCOc1ccc(cc1)NC(=O)C
Calculated Properties
JChem
Acid pKa
11.9862585
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.7164552
LogD (pH = 7.4)
2.7164447
Log P
2.7164552
Molar Refractivity
113.9645
Polarizability
43.9053
Polar Surface Area
100.29
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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