Molecule

ID:37792

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁F₂N₃O₄S
Molecular Mass
391.3487464
Exact Mass
391.04383329
Charge
0
InChI
InChI=1S/C17H11F2N3O4S/c18-10-3-6-13(12(19)7-10)20-15(23)16-22-21-14(27-16)8-26-11-4-1-9(2-5-11)17(24)25/h1-7H,8H2,(H,20,23)(H,24,25)
InChIKey
PMCGHPATMOFOKW-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)NC(=O)c1nnc(s1)COc1ccc(cc1)C(=O)O
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1F)F)COc1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3509874
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.601747
LogD (pH = 7.4)
-0.7872473
Log P
2.8006766
Molar Refractivity
94.4917
Polarizability
33.96967
Polar Surface Area
101.41
Rotatable Bonds
6
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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