Molecule

ID:77935

General Information
Structure
Molecular Formula
C₉H₁₂BrNOS
Molecular Mass
262.16668
Exact Mass
260.98229701
Charge
0
InChI
InChI=1S/C9H12BrNOS/c10-8-5-9(13-7-8)6-11-1-3-12-4-2-11/h5,7H,1-4,6H2
InChIKey
XYQVGDMXJNORKK-UHFFFAOYSA-N
Canonic Smiles
Brc1csc(c1)CN1CCOCC1
Isomeric Smiles
s1cc(cc1CN1CCOCC1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1118848
LogD (pH = 7.4)
2.3731818
Log P
2.3777761
Molar Refractivity
58.1879
Polarizability
22.548277
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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