Molecule

ID:62939

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂O
Molecular Mass
269.13772
Exact Mass
268.02112505
Charge
0
InChI
InChI=1S/C11H13BrN2O/c1-8(15)14-6-2-3-11(14)10-5-4-9(12)7-13-10/h4-5,7,11H,2-3,6H2,1H3
InChIKey
TUYFQBZSYSTZEE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C1CCCN1C(=O)C
Isomeric Smiles
N1(C(c2ncc(cc2)Br)CCC1)C(=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3915509
LogD (pH = 7.4)
1.3918391
Log P
1.3918427
Molar Refractivity
61.1019
Polarizability
23.783398
Polar Surface Area
33.2
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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