Molecule

ID:10445

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN
Molecular Mass
196.04394
Exact Mass
194.9683612
Charge
0
InChI
InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
InChIKey
VXWVFZFZYXOBTA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cc[nH]2
Isomeric Smiles
c1(ccc2c(c1)cc[nH]2)Br
Calculated Properties
JChem
Acid pKa
16.34695
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.8407605
LogD (pH = 7.4)
2.8407605
Log P
2.8407605
Molar Refractivity
44.7673
Polarizability
18.206106
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation