Molecule

ID:95260

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄ClFN₂O₆S
Molecular Mass
464.8513632
Exact Mass
464.02451308
Charge
0
InChI
InChI=1S/C20H14ClFN2O6S/c21-17-7-6-16(10-18(17)24(25)26)31(27,28)23(15-4-2-14(22)3-5-15)11-13-1-8-19-20(9-13)30-12-29-19/h1-10H,11-12H2
InChIKey
ZJTMRWPMAKTXOD-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)Cc1ccc2c(c1)OCO2
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])N(c1ccc(cc1)F)Cc1ccc2c(c1)OCO2
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
4.7190247
LogD (pH = 7.4)
4.7190247
Log P
4.7190247
Molar Refractivity
110.5123
Polarizability
42.717922
Polar Surface Area
101.66
Rotatable Bonds
5
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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