Molecule
ID:57955
General Information
Molecular Formula
C₇H₄Br₂ClNO
Molecular Mass
313.37376
Exact Mass
310.83481543
Charge
0
InChI
InChI=1S/C7H4Br2ClNO/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H2,11,12)
InChIKey
KYDKACKCSSIVBD-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(Br)c(c(c1)C(=O)N)Cl
Isomeric Smiles
c1c(cc(c(c1C(=O)N)Cl)Br)Br
Calculated Properties
JChem
Acid pKa
12.579513
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.965436
LogD (pH = 7.4)
2.9654386
Log P
2.965436
Molar Refractivity
55.1868
Polarizability
21.202349
Polar Surface Area
43.09
Rotatable Bonds
1
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
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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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