Molecule

ID:71278

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrN
Molecular Mass
234.09192
Exact Mass
232.98401126
Charge
0
InChI
InChI=1S/C11H8BrN/c12-10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H
InChIKey
PRNGIODVYLTUKH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)ccc(c1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5567198
LogD (pH = 7.4)
3.557393
Log P
3.5574017
Molar Refractivity
56.2881
Polarizability
23.033226
Polar Surface Area
12.89
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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