Molecule

ID:78157

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO
Molecular Mass
238.08062
Exact Mass
236.97892588
Charge
0
InChI
InChI=1S/C10H8BrNO/c1-13-10-5-2-7-6-8(11)3-4-9(7)12-10/h2-6H,1H3
InChIKey
KBTKKEMYFUMFSJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(n1)ccc(c2)Br
Isomeric Smiles
n1c(ccc2cc(ccc12)Br)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3364017
LogD (pH = 7.4)
3.336439
Log P
3.3364394
Molar Refractivity
54.3788
Polarizability
22.156027
Polar Surface Area
22.12
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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