Molecule

ID:53124

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c1-14-10(13)7-5-9-6(2-3-12-9)4-8(7)11/h2-5,12H,1H3
InChIKey
IIOVQDYEEGSQRC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2[nH]ccc2cc1Br
Isomeric Smiles
[nH]1ccc2cc(c(cc12)C(=O)OC)Br
Calculated Properties
JChem
Acid pKa
14.549963
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8442373
LogD (pH = 7.4)
2.8442373
Log P
2.8442373
Molar Refractivity
56.7926
Polarizability
22.714272
Polar Surface Area
42.09
Rotatable Bonds
2
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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