Molecule

ID:136312

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂O
Molecular Mass
231.08974
Exact Mass
230.00547498
Charge
0
InChI
InChI=1S/C8H11BrN2O/c9-7-4-5-11(10-7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2
InChIKey
DFCAINPSKAFWCM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccn(n1)C1CCCCO1
Isomeric Smiles
c1cn(nc1Br)C1CCCCO1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.275946
LogD (pH = 7.4)
2.2759478
Log P
2.2759478
Molar Refractivity
61.4599
Polarizability
19.269157
Polar Surface Area
27.05
Rotatable Bonds
1
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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