Molecule
ID:71036
General Information
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-5-3-11-6-4(5)1-2-10-7(6)9/h1-3,11H
InChIKey
OIJZBNOCPJWYJU-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]c2c1ccnc2Cl
Isomeric Smiles
[nH]1c2c(c(c1)Br)ccnc2Cl
Calculated Properties
JChem
Acid pKa
12.3067875
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4473069
LogD (pH = 7.4)
2.4473047
Log P
2.44731
Molar Refractivity
48.4765
Polarizability
19.399317
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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