Molecule

ID:44317

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrFNS
Molecular Mass
262.1418632
Exact Mass
260.96231051
Charge
0
InChI
InChI=1S/C9H9BrFNS/c10-6-1-2-7(8(11)5-6)9-12-3-4-13-9/h1-2,5,9,12H,3-4H2
InChIKey
FDAOCLFUOJJQOV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)C1NCCS1
Isomeric Smiles
c1(c(cc(cc1)Br)F)C1NCCS1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3617752
LogD (pH = 7.4)
2.8113518
Log P
3.0017326
Molar Refractivity
57.2807
Polarizability
22.226206
Polar Surface Area
12.03
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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