Molecule

ID:48646

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂O
Molecular Mass
231.08974
Exact Mass
230.00547498
Charge
0
InChI
InChI=1S/C8H11BrN2O/c1-11(4-5-12)8-3-2-7(9)6-10-8/h2-3,6,12H,4-5H2,1H3
InChIKey
FWDPWBASDJULOB-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cn1)Br)C
Isomeric Smiles
n1c(N(CCO)C)ccc(c1)Br
Calculated Properties
JChem
Acid pKa
15.577179
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4790242
LogD (pH = 7.4)
1.5359455
Log P
1.5367254
Molar Refractivity
52.5583
Polarizability
19.58265
Polar Surface Area
36.36
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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