Molecule

ID:43637

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-7-2-1-6-3-8(5-12)11-9(6)4-7/h1-5,11H
InChIKey
IGZHNWFLHSANSN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2c([nH]1)cc(cc2)Br
Isomeric Smiles
[nH]1c2c(cc1C=O)ccc(c2)Br
Calculated Properties
JChem
Acid pKa
12.493507
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.473264
LogD (pH = 7.4)
2.4732609
Log P
2.473264
Molar Refractivity
51.2288
Polarizability
20.152157
Polar Surface Area
32.86
Rotatable Bonds
1
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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