Molecule

ID:36955

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO
Molecular Mass
238.08062
Exact Mass
236.97892588
Charge
0
InChI
InChI=1S/C10H8BrNO/c1-12-5-7(6-13)9-4-8(11)2-3-10(9)12/h2-6H,1H3
InChIKey
NZJJLQUTQOICBN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cc(Br)cc2)C
Isomeric Smiles
c1(ccc2c(c1)c(cn2C)C=O)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.776939
LogD (pH = 7.4)
2.776939
Log P
2.776939
Molar Refractivity
56.248
Polarizability
21.901499
Polar Surface Area
22.0
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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