Molecule

ID:52833

General Information
Structure
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-6-1-2-8-7(5-6)9(12)3-4-11-8/h1-5H,(H,11,12)
InChIKey
XKLBNOHKHRAXKK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(O)ccn2
Isomeric Smiles
c1(ccc2c(c1)c(ccn2)O)Br
Calculated Properties
JChem
Acid pKa
10.496378
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5959837
LogD (pH = 7.4)
2.5957448
Log P
2.5960877
Molar Refractivity
49.583
Polarizability
20.258095
Polar Surface Area
33.12
Rotatable Bonds
0
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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