Molecule

ID:52298

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrN
Molecular Mass
222.08122
Exact Mass
220.98401126
Charge
0
InChI
InChI=1S/C10H8BrN/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H
InChIKey
IBRSPNWMMJNYMR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1cccc1
Isomeric Smiles
n1(cccc1)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.3536
LogD (pH = 7.4)
3.3536
Log P
3.3536
Molar Refractivity
63.4332
Polarizability
20.985338
Polar Surface Area
4.93
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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