Molecule
ID:64849
General Information
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-5-1-4-3-10-11-7(4)6(9)2-5/h1-3H,(H,10,11)
InChIKey
IQSRPQLSDHXAIZ-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(Cl)c2c(c1)cn[nH]2
Isomeric Smiles
c1(cc(c2[nH]ncc2c1)Cl)Br
Calculated Properties
JChem
Acid pKa
12.431469
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.669085
LogD (pH = 7.4)
2.6691008
Log P
2.669105
Molar Refractivity
48.5007
Polarizability
19.339144
Polar Surface Area
28.68
Rotatable Bonds
0
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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