Molecule

ID:28348

General Information
Structure
MolImage
Molecular Formula
C₆H₉BrN₂O
Molecular Mass
205.05246
Exact Mass
203.98982492
Charge
0
InChI
InChI=1S/C6H9BrN2O/c7-6-4-8-9(5-6)2-1-3-10/h4-5,10H,1-3H2
InChIKey
YQLRCJHEXNYUIH-UHFFFAOYSA-N
Canonic Smiles
OCCCn1cc(cn1)Br
Isomeric Smiles
n1n(cc(c1)Br)CCCO
Calculated Properties
JChem
Acid pKa
15.920108
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.53969276
LogD (pH = 7.4)
0.53971595
Log P
0.53971624
Molar Refractivity
53.7419
Polarizability
16.176083
Polar Surface Area
38.05
Rotatable Bonds
3
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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