4-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde

Formula:C17H11N2O3Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde is a drug-like molecule.

MolName	4-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
MolecularFormula	C17H11N2O3Cl
Smiles	O=Cc1ccc(/C=C(/C(NN2c(cc3)ccc3Cl)=O)\C2=O)cc1
InChI	InChI=1S/C17H11ClN2O3/c18-13-5-7-14(8-6-13)20-17(23)15(16(22)19-20)9-11-1-3-12(10-21)4-2-11/h1-10H,(H,19,22)
InChIK	MXVDJPGYMFNDAS-UHFFFAOYSA-N
TotalMolweight	326.738
Molweight	326.738
MonoisotopicMass	326.04582
CLogP	1.8829
CLogS	-3.95
H Acceptors	5
H Donors	1
TotalSurfaceArea	236.45
Relative PSA	0.22893
PolarSurfaceArea	66.48
Druglikeness	1.9892
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.65217
Fragments	1
Non HAtoms	23
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Symmetricatoms	4
StereoCon

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