Molecule

ID:43823

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-4-3-11-7-6(4)5(9)1-2-10-7/h1-3H,(H,10,11)
InChIKey
QLGXTRWCWHBPDP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccnc2c1c(Br)c[nH]2
Isomeric Smiles
c12c([nH]cc1Br)nccc2Cl
Calculated Properties
JChem
Acid pKa
13.138269
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5941722
LogD (pH = 7.4)
2.5945888
Log P
2.5945947
Molar Refractivity
47.3678
Polarizability
18.740456
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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