Molecule

ID:66748

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrNO
Molecular Mass
173.99536
Exact Mass
172.94762575
Charge
0
InChI
InChI=1S/C5H4BrNO/c6-4-1-2-7-3-5(4)8/h1-3,8H
InChIKey
YCVSFCXUHPVAFH-UHFFFAOYSA-N
Canonic Smiles
Oc1cnccc1Br
Isomeric Smiles
c1c(c(ccn1)Br)O
Calculated Properties
JChem
Acid pKa
7.3164124
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1964902
LogD (pH = 7.4)
0.886609
Log P
1.2207607
Molar Refractivity
33.5048
Polarizability
13.000024
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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