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(4E)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

Formula:C23H16N4O12S2 Mutagenic:high Tumorigenic:none Reproductive Effective:low (4E)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is not a drug-like molecule.
MolName(4E)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
MolecularFormulaC23H16N4O12S2
SmilesOC(C(/C(/C1=O)=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/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)
InChIKSFWSBBFIPHWMPI-UHFFFAOYSA-N
TotalMolweight604.528
Molweight604.528
MonoisotopicMass604.020616
CLogP-3.88
CLogS0.183
H Acceptors16
H Donors5
TotalSurfaceArea388.74
Relative PSA0.49336
PolarSurfaceArea265.11
Druglikeness5.0247
Mutagenichigh
Tumorigenicnone
Reproductive Effectivelow
Irritanthigh
Nasty Functionstwice activated DB
Shape Index0.5122
Fragments1
Non HAtoms41
NonCHAtoms18
Electronegative Atoms18
Rotatable Bond8
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms6
Symmetricatoms6
AcidicOxygens4
StereoCon

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