Molecule

ID:59018

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c1-5-7-4-6(11)2-3-8(7)12-9(5)10(13)14/h2-4,12H,1H3,(H,13,14)
InChIKey
YUMRTSLYUVLHQK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(C)c([nH]2)C(=O)O
Isomeric Smiles
c1(ccc2[nH]c(c(c2c1)C)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.449748
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.89183575
LogD (pH = 7.4)
-0.4580275
Log P
2.9317658
Molar Refractivity
56.9422
Polarizability
22.408382
Polar Surface Area
53.09
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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