Molecule

ID:75758

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂O
Molecular Mass
269.13772
Exact Mass
268.02112505
Charge
0
InChI
InChI=1S/C11H13BrN2O/c12-8-5-6-10(13-7-8)11(15)14-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,14,15)
InChIKey
VZXHAPJVZJWCAR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C(=O)NC1CCCC1
Isomeric Smiles
n1c(ccc(c1)Br)C(=O)NC1CCCC1
Calculated Properties
JChem
Acid pKa
14.512111
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3391943
LogD (pH = 7.4)
2.3391945
Log P
2.3391945
Molar Refractivity
61.5402
Polarizability
23.59232
Polar Surface Area
41.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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