Molecule
ID:80850
General Information
Molecular Formula
C₂₀H₂₃BrN₂O₄
Molecular Mass
435.31162
Exact Mass
434.08411923
Charge
0
InChI
InChI=1S/C20H23BrN2O4/c1-26-17-8-7-14(13-18(17)27-2)10-12-22-20(25)15-5-3-4-6-16(15)23-19(24)9-11-21/h3-8,13H,9-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKey
BHHSRYUEGJPEOT-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)Nc1ccccc1C(=O)NCCc1ccc(c(c1)OC)OC
Isomeric Smiles
N(c1ccccc1C(=O)NCCc1ccc(c(c1)OC)OC)C(=O)CCBr
Calculated Properties
JChem
Acid pKa
12.622287
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.592916
LogD (pH = 7.4)
3.5929136
Log P
3.5929163
Molar Refractivity
109.6262
Polarizability
40.90533
Polar Surface Area
76.66
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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