Molecule

ID:78211

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrN
Molecular Mass
222.08122
Exact Mass
220.98401126
Charge
0
InChI
InChI=1S/C10H8BrN/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-6H,7H2
InChIKey
NNAYPIDFVQLEDK-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc2c(n1)cccc2
Isomeric Smiles
n1c(ccc2ccccc12)CBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.978979
LogD (pH = 7.4)
2.985032
Log P
2.9851098
Molar Refractivity
52.3075
Polarizability
21.34645
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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