Molecule

ID:75760

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrN₂O
Molecular Mass
291.14324
Exact Mass
290.00547498
Charge
0
InChI
InChI=1S/C13H11BrN2O/c14-11-6-7-12(15-9-11)13(17)16-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,17)
InChIKey
LLHUJJBSCGALBA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C(=O)NCc1ccccc1
Isomeric Smiles
n1c(ccc(c1)Br)C(=O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.379255
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7089655
LogD (pH = 7.4)
2.7089658
Log P
2.7089658
Molar Refractivity
69.7396
Polarizability
26.470493
Polar Surface Area
41.99
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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