Molecule

ID:69674

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO
Molecular Mass
238.08062
Exact Mass
236.97892588
Charge
0
InChI
InChI=1S/C10H8BrNO/c11-6-7-5-10(13)12-9-4-2-1-3-8(7)9/h1-5H,6H2,(H,12,13)
InChIKey
BBAHJCUCNVVEQU-UHFFFAOYSA-N
Canonic Smiles
BrCc1cc(=O)[nH]c2c1cccc2
Isomeric Smiles
[nH]1c(=O)cc(c2ccccc12)CBr
Calculated Properties
JChem
Acid pKa
13.782119
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1558528
LogD (pH = 7.4)
2.1558528
Log P
2.1558528
Molar Refractivity
57.3704
Polarizability
20.688
Polar Surface Area
29.1
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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