Molecule

ID:5902

General Information
Structure
Molecular Formula
C₂₁H₁₈FN₃O₄S
Molecular Mass
427.4487232
Exact Mass
427.10020529
Charge
0
InChI
InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
InChIKey
QEMCDXCXSVPAAB-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)c(O)c(c(=O)n2CCC1CC1)C1=Nc2ccccc2S(=O)(=O)N1
Isomeric Smiles
c12c(cccc1)N=C(c1c(c3cc(F)ccc3n(CCC3CC3)c1=O)O)NS2(=O)=O
Calculated Properties
JChem
Acid pKa
5.744411
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.1399302
LogD (pH = 7.4)
0.41889602
Log P
2.3369753
Molar Refractivity
111.0238
Polarizability
41.674446
Polar Surface Area
99.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.45
LOG S
-4.32
Solubility (Water)
2.05e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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