Molecule

ID:23890

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrNO
Molecular Mass
173.99536
Exact Mass
172.94762575
Charge
0
InChI
InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
InChIKey
NDMZZQRNZFWMEZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cn1)Br
Isomeric Smiles
c1(cnc(cc1)O)Br
Calculated Properties
JChem
Acid pKa
10.7825165
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8152103
LogD (pH = 7.4)
1.8150403
Log P
1.8152182
Molar Refractivity
33.8183
Polarizability
12.999668
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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