Molecule

ID:52276

General Information
Structure
Molecular Formula
C₇H₃BrClN
Molecular Mass
216.46242
Exact Mass
214.91373878
Charge
0
InChI
InChI=1S/C7H3BrClN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H
InChIKey
CTSHRMBLMKPDAG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Cl)ccc1Br
Isomeric Smiles
C(#N)c1c(ccc(c1)Cl)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2021394
LogD (pH = 7.4)
3.2021394
Log P
3.2021394
Molar Refractivity
44.2072
Polarizability
16.940363
Polar Surface Area
23.79
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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