Molecule

ID:35440

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)9-4-6-2-3-7(11)5-8(6)12-9/h2-5,12H,1H3
InChIKey
BUMYRKNZGPXFEG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)cc(cc2)Br
Isomeric Smiles
c1([nH]c2c(c1)ccc(c2)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.988007
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7642372
LogD (pH = 7.4)
2.7641401
Log P
2.7642386
Molar Refractivity
56.6701
Polarizability
22.717236
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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