Molecule

ID:111433

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Br₃NO₂
Molecular Mass
449.92012
Exact Mass
446.8105145
Charge
0
InChI
InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)
InChIKey
KVSKGMLNBAPGKH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br
Isomeric Smiles
Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
6.1565485
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.982114
LogD (pH = 7.4)
3.8621168
Log P
5.0678234
Molar Refractivity
86.4408
Polarizability
32.40133
Polar Surface Area
49.33
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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