Molecule

ID:64206

General Information
Structure
MolImage
Molecular Formula
C₅H₆BrNO₂
Molecular Mass
192.01064
Exact Mass
190.95819044
Charge
0
InChI
InChI=1S/C5H6BrNO2/c6-5-3-4(1-2-8)9-7-5/h3,8H,1-2H2
InChIKey
DNJLIZMLXUFWFE-UHFFFAOYSA-N
Canonic Smiles
OCCc1cc(no1)Br
Isomeric Smiles
o1c(cc(n1)Br)CCO
Calculated Properties
JChem
Acid pKa
15.406199
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5246769
LogD (pH = 7.4)
0.5246769
Log P
0.524677
Molar Refractivity
37.5238
Polarizability
13.734896
Polar Surface Area
46.26
Rotatable Bonds
2
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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