Molecule

ID:90509

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-7-4-5-11-9-6(7)2-1-3-8(9)12/h1-5,12H
InChIKey
CNBUFEUMIIGYIU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccnc2c1cccc2O
Isomeric Smiles
n1ccc(c2cccc(c12)O)Br
Calculated Properties
JChem
Acid pKa
9.207281
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.589039
LogD (pH = 7.4)
2.5892467
Log P
2.5960877
Molar Refractivity
49.583
Polarizability
20.266811
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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