Molecule

ID:89077

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c1-6(13)12-5-10(14)8-4-7(11)2-3-9(8)12/h2-5,14H,1H3
InChIKey
WOLVOYIZHIXSSE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(O)cn2C(=O)C
Isomeric Smiles
n1(c2c(cc(cc2)Br)c(c1)O)C(=O)C
Calculated Properties
JChem
Acid pKa
8.028537
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8557448
LogD (pH = 7.4)
1.7672182
Log P
1.8570042
Molar Refractivity
56.0185
Polarizability
22.637926
Polar Surface Area
42.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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