Molecule

ID:75809

General Information
Structure
Molecular Formula
C₁₆H₁₃Br₂NO₃
Molecular Mass
427.08732
Exact Mass
424.92621728
Charge
0
InChI
InChI=1S/C16H13Br2NO3/c17-13-5-1-11(2-6-13)15(20)19-9-10-22-16(21)12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,20)
InChIKey
WBXUMECQTYYWLO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)NCCOC(=O)c1ccc(cc1)Br
Isomeric Smiles
O=C(c1ccc(cc1)Br)NCCOC(=O)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
14.761739
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.390265
LogD (pH = 7.4)
4.3902655
Log P
4.3902655
Molar Refractivity
91.393
Polarizability
34.780243
Polar Surface Area
55.4
Rotatable Bonds
6
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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