Molecule

ID:78180

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrN
Molecular Mass
222.08122
Exact Mass
220.98401126
Charge
0
InChI
InChI=1S/C10H8BrN/c1-7-5-12-6-8-4-9(11)2-3-10(7)8/h2-6H,1H3
InChIKey
VQCNWNMFAYTPLM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cncc2C
Isomeric Smiles
n1cc2cc(ccc2c(c1)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9573061
LogD (pH = 7.4)
3.0262508
Log P
3.027224
Molar Refractivity
53.0153
Polarizability
21.36236
Polar Surface Area
12.89
Rotatable Bonds
0
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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