Molecule
ID:95315
General Information
Molecular Formula
C₉H₅BrF₂N₂OS
Molecular Mass
307.1146064
Exact Mass
305.92740223
Charge
0
InChI
InChI=1S/C9H5BrF2N2OS/c10-3-7(15)14-9-13-6-2-4(11)1-5(12)8(6)16-9/h1-2H,3H2,(H,13,14,15)
InChIKey
PPTYBCITWVFSCG-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1nc2c(s1)c(F)cc(c2)F
Isomeric Smiles
n1c(NC(=O)CBr)sc2c1cc(cc2F)F
Calculated Properties
JChem
Acid pKa
10.660582
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0436718
LogD (pH = 7.4)
3.0434487
Log P
3.0436752
Molar Refractivity
59.6345
Polarizability
22.97048
Polar Surface Area
41.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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