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(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

Formula:C25H14N4O12S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate is not a drug-like molecule.
MolName(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
MolecularFormulaC25H14N4O12S2
Smiles[O-]C(C(/C(/C1=O)=C/C=C/C=C/C(C2=O)=C(C([O-])=O)NN2c(cc2)ccc2S([O-])(=O)=O)=NN1c(cc1)ccc1S([O-])(=O)=O)=O
InChIInChI=1S/C25H18N4O12S2/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41)/p-4
InChIKQKWLWTCFYLNAHC-UHFFFAOYSA-J
TotalMolweight626.534
Molweight626.534
MonoisotopicMass626.004966
CLogP-9.8706
CLogS-0.129
H Acceptors16
H Donors1
TotalSurfaceArea419.96
Relative PSA0.46793
PolarSurfaceArea276.43
Druglikeness-6.5187
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB
Shape Index0.53488
Fragments1
Non HAtoms43
NonCHAtoms18
Electronegative Atoms18
Rotatable Bond9
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms6
Symmetricatoms6
AcidicOxygens4
StereoCon

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