Molecule

ID:77860

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO
Molecular Mass
238.08062
Exact Mass
236.97892588
Charge
0
InChI
InChI=1S/C10H8BrNO/c1-13-10-4-5-12-9-3-2-7(11)6-8(9)10/h2-6H,1H3
InChIKey
AWLGLUBASOBKNM-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc2c1cc(Br)cc2
Isomeric Smiles
n1c2ccc(cc2c(cc1)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6342485
LogD (pH = 7.4)
2.7404246
Log P
2.7419817
Molar Refractivity
54.0653
Polarizability
22.154196
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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