Molecule

ID:76893

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrN
Molecular Mass
246.10262
Exact Mass
244.98401126
Charge
0
InChI
InChI=1S/C12H8BrN/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7,14H
InChIKey
PJRGCJBBXGNEGD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)[nH]c1c2cccc1
Isomeric Smiles
[nH]1c2ccccc2c2c1cc(cc2)Br
Calculated Properties
JChem
Acid pKa
14.700831
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.8596382
LogD (pH = 7.4)
3.8596382
Log P
3.8596382
Molar Refractivity
61.095
Polarizability
25.669252
Polar Surface Area
15.79
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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