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C18H14N2O4 | Cheminformatics
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(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-phenylpyrazolidine-3,5-dione

Molecular Formula : C18H14N2O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.

MolName : (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-phenylpyrazolidine-3,5-dione

MolecularFormula : C18H14N2O4

Smiles : O=C(/C(/C1=O)=C/c(cc2)cc3c2OCCO3)NN1c1ccccc1

InChI : InChI=1S/C18H14N2O4/c21-17-14(18(22)20(19-17)13-4-2-1-3-5-13)10-12-6-7-15-16(11-12)24-9-8-23-15/h1-7,10-11H,8-9H2,(H,19,21)

InChIK : QYVVMYCEQHLURV-UHFFFAOYSA-N

TotalMolweight : 322.319

Molweight : 322.319

MonoisotopicMass : 322.095358

CLogP : 1.3224

CLogS : -3.072

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 235.51

Relative PSA : 0.25939

PolarSurfaceArea : 67.87

Druglikeness : -3.0739

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.58333

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 2

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 2

StereoCon :

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1 - (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-phenylpyrazolidine-3,5-dione
2 - (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-phenylpyrazolidine-3,5-dione
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