Molecule

ID:77504

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN
Molecular Mass
210.07052
Exact Mass
208.98401126
Charge
0
InChI
InChI=1S/C9H8BrN/c1-11-6-5-7-3-2-4-8(10)9(7)11/h2-6H,1H3
InChIKey
CALOMHQMSHLUJX-UHFFFAOYSA-N
Canonic Smiles
Cn1ccc2c1c(Br)ccc2
Isomeric Smiles
n1(c2c(cccc2Br)cc1)C
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.0644364
LogD (pH = 7.4)
3.0644364
Log P
3.0644364
Molar Refractivity
49.664
Polarizability
19.968134
Polar Surface Area
4.93
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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