Molecule

ID:44578

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrFN₂S
Molecular Mass
249.1033432
Exact Mass
247.94190942
Charge
0
InChI
InChI=1S/C7H6BrFN2S/c8-5-3-4(9)1-2-6(5)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey
DDCWFQALPPXVMX-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1Br)F
Isomeric Smiles
C(=S)(Nc1c(cc(cc1)F)Br)N
Calculated Properties
JChem
Acid pKa
9.238757
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.6786592
LogD (pH = 7.4)
2.672798
Log P
2.6787348
Molar Refractivity
55.4278
Polarizability
20.421705
Polar Surface Area
38.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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