Molecule

ID:28344

General Information
Structure
Molecular Formula
C₅H₇BrN₂O
Molecular Mass
191.02588
Exact Mass
189.97417485
Charge
0
InChI
InChI=1S/C5H7BrN2O/c6-5-3-7-8(4-5)1-2-9/h3-4,9H,1-2H2
InChIKey
REUWXYIZJBMWPB-UHFFFAOYSA-N
Canonic Smiles
OCCn1cc(cn1)Br
Isomeric Smiles
n1n(cc(c1)Br)CCO
Calculated Properties
JChem
Acid pKa
15.396833
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4797341
LogD (pH = 7.4)
0.4797562
Log P
0.47975647
Molar Refractivity
48.8765
Polarizability
14.387702
Polar Surface Area
38.05
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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