Molecule

ID:42212

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)9-8(11)6-4-2-3-5-7(6)12-9/h2-5,12H,1H3
InChIKey
FSLMMQAVWOFUOM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]c2c(c1Br)cccc2
Isomeric Smiles
c1([nH]c2c(c1Br)cccc2)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.066747
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.764228
LogD (pH = 7.4)
2.7634187
Log P
2.7642386
Molar Refractivity
56.6701
Polarizability
22.727552
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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