Molecule

ID:87387

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNOS
Molecular Mass
262.16668
Exact Mass
260.98229701
Charge
0
InChI
InChI=1S/C9H12BrNOS/c10-9-2-1-8(13-9)7-11-3-5-12-6-4-11/h1-2H,3-7H2
InChIKey
XTTAOCHKCUOJFW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)CN1CCOCC1
Isomeric Smiles
O1CCN(Cc2ccc(s2)Br)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3300133
LogD (pH = 7.4)
2.5403085
Log P
2.543772
Molar Refractivity
57.3478
Polarizability
22.580452
Polar Surface Area
12.47
Rotatable Bonds
2
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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