Molecule

ID:26933

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrCl₂NO
Molecular Mass
282.94934
Exact Mass
280.90098118
Charge
0
InChI
InChI=1S/C8H6BrCl2NO/c9-5-1-2-7(6(11)3-5)12-8(13)4-10/h1-3H,4H2,(H,12,13)
InChIKey
CHGAKXUQWOXUKE-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1Cl)Br
Isomeric Smiles
N(c1c(cc(cc1)Br)Cl)C(=O)CCl
Calculated Properties
JChem
Acid pKa
12.178472
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1210973
LogD (pH = 7.4)
3.1210904
Log P
3.1210973
Molar Refractivity
58.1018
Polarizability
21.972237
Polar Surface Area
29.1
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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