Molecule

ID:51326

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrFN₃S
Molecular Mass
288.1393832
Exact Mass
286.95280846
Charge
0
InChI
InChI=1S/C9H7BrFN3S/c1-14-8(12-13-9(14)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H,13,15)
InChIKey
XDHNFVSDXZTFMS-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1F)c1n[nH]c(=S)n1C
Isomeric Smiles
n1(c(n[nH]c1=S)c1cc(c(cc1)Br)F)C
Calculated Properties
JChem
Acid pKa
7.747394
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3170502
LogD (pH = 7.4)
3.1725662
Log P
3.3193161
Molar Refractivity
64.5629
Polarizability
24.108686
Polar Surface Area
27.63
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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