Molecule
ID:61634
General Information
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-7-5-3-4(9)1-2-6(5)10-11-7/h1-3H,(H,10,11)
InChIKey
IYZOMWYZWTZTEQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(Br)n[nH]2
Isomeric Smiles
c12c(n[nH]c1ccc(c2)Cl)Br
Calculated Properties
JChem
Acid pKa
12.851833
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8746264
LogD (pH = 7.4)
2.8746254
Log P
2.874627
Molar Refractivity
49.3429
Polarizability
19.380728
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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