Molecule

ID:67191

General Information
Structure
Molecular Formula
C₁₀H₈BrN
Molecular Mass
222.08122
Exact Mass
220.98401126
Charge
0
InChI
InChI=1S/C10H8BrN/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,12H2
InChIKey
LIUKLAQDPKYBCP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c2c1cccc2)N
Isomeric Smiles
c1(ccc(c2ccccc12)Br)N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.898213
LogD (pH = 7.4)
2.9024944
Log P
2.9025493
Molar Refractivity
54.8314
Polarizability
21.626839
Polar Surface Area
26.02
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
References
Bioactivity
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