Molecule

ID:67249

General Information
Structure
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c1-14-10(13)6-2-3-7-8(11)5-12-9(7)4-6/h2-5,12H,1H3
InChIKey
YSCNGZSJIYDSOC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)[nH]cc2Br
Isomeric Smiles
[nH]1cc(c2ccc(cc12)C(=O)OC)Br
Calculated Properties
JChem
Acid pKa
13.176495
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8442373
LogD (pH = 7.4)
2.8442366
Log P
2.8442373
Molar Refractivity
56.7926
Polarizability
22.71941
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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