Molecule

ID:65829

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆BrNO₄
Molecular Mass
414.24934
Exact Mass
413.02627
Charge
0
InChI
InChI=1S/C20H16BrNO4/c21-14-7-5-13(6-8-14)19(11-20(12-19)25-9-10-26-20)22-17(23)15-3-1-2-4-16(15)18(22)24/h1-8H,9-12H2
InChIKey
SRQOEALLKYZTFD-UHFFFAOYSA-N
Canonic Smiles
O=C1N(C(=O)c2c1cccc2)C1(CC2(C1)OCCO2)c1ccc(cc1)Br
Isomeric Smiles
c1c(ccc(c1)C1(N2C(=O)c3c(C2=O)cccc3)CC2(C1)OCCO2)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.057651
LogD (pH = 7.4)
4.057651
Log P
4.057651
Molar Refractivity
97.9045
Polarizability
37.54806
Polar Surface Area
55.84
Rotatable Bonds
2
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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