Molecule

ID:50843

General Information
Structure
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H,10,11)
InChIKey
LDBXLSQSRZCYHL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)[nH]nc2Cl
Isomeric Smiles
n1[nH]c2c(c1Cl)ccc(c2)Br
Calculated Properties
JChem
Acid pKa
11.228087
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8892806
LogD (pH = 7.4)
2.8892193
Log P
2.8892822
Molar Refractivity
49.562
Polarizability
19.398033
Polar Surface Area
28.68
Rotatable Bonds
0
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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