Molecule

ID:4974

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅FN₂O₄S
Molecular Mass
432.5083032
Exact Mass
432.15190651
Charge
0
InChI
InChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-
InChIKey
CTZLIARLNXSXGL-ALCCZGGFSA-N
Canonic Smiles
CN(C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)C
Isomeric Smiles
C1Cc2c(CC1)c(c(cc2)NS(=O)(=O)c1c(cc(cc1)F)/C=C\CN(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0698643
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5375066
LogD (pH = 7.4)
1.3974386
Log P
1.5414549
Molar Refractivity
116.7063
Polarizability
44.25299
Polar Surface Area
86.71
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.54
LOG S
-4.98
Solubility (Water)
4.56e-03 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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