Molecule

ID:75636

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO
Molecular Mass
254.12308
Exact Mass
253.01022601
Charge
0
InChI
InChI=1S/C11H12BrNO/c12-10-5-3-9(4-6-10)11(14)13-7-1-2-8-13/h3-6H,1-2,7-8H2
InChIKey
HVTDUODOHGNXMJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Br)N1CCCC1
Isomeric Smiles
N1(CCCC1)C(=O)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4457881
LogD (pH = 7.4)
2.4457884
Log P
2.4457884
Molar Refractivity
60.0936
Polarizability
22.591501
Polar Surface Area
20.31
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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