Molecule

ID:96055

General Information
Structure
Molecular Formula
C₉H₇ClF₂N₂O₄S
Molecular Mass
312.6776864
Exact Mass
311.97831183
Charge
0
InChI
InChI=1S/C9H7ClF2N2O4S/c10-4-8(15)14-9(16)13-7-2-1-5(3-6(7)11)19(12,17)18/h1-3H,4H2,(H2,13,14,15,16)
InChIKey
GNNVKHHIXMKUIC-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NC(=O)Nc1ccc(cc1F)S(=O)(=O)F
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)NC(=O)NC(=O)CCl)F)F
Calculated Properties
JChem
Acid pKa
9.394537
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2047238
LogD (pH = 7.4)
1.2004622
Log P
1.2047784
Molar Refractivity
63.6924
Polarizability
24.183657
Polar Surface Area
92.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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