Molecule

ID:67445

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrN
Molecular Mass
208.05464
Exact Mass
206.9683612
Charge
0
InChI
InChI=1S/C9H6BrN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H
InChIKey
XYBSZCUHOLWQQU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)nccc2
Isomeric Smiles
n1cccc2ccc(cc12)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8928127
LogD (pH = 7.4)
2.8995662
Log P
2.8996532
Molar Refractivity
47.6021
Polarizability
19.609838
Polar Surface Area
12.89
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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