Molecule

ID:78459

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-8-4-2-1-3-7(8)9-5-6-11-12-9/h1-6H,(H,11,12)
InChIKey
VDHTYVJAQNZWTD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1c1cc[nH]n1
Isomeric Smiles
n1c(c2c(cccc2)Br)cc[nH]1
Calculated Properties
JChem
Acid pKa
14.6766615
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0791466
LogD (pH = 7.4)
3.0792568
Log P
3.0792582
Molar Refractivity
52.1324
Polarizability
20.77417
Polar Surface Area
28.68
Rotatable Bonds
1
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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