(E)-3-(1,3-benzodioxol-5-yl)-1-pyrazol-1-ylprop-2-en-1-one

Formula:C13H10N2O3 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-1-pyrazol-1-ylprop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(1,3-benzodioxol-5-yl)-1-pyrazol-1-ylprop-2-en-1-one
MolecularFormula	C13H10N2O3
Smiles	O=C(/C=C/c(cc1)cc2c1OCO2)n1nccc1
InChI	InChI=1S/C13H10N2O3/c16-13(15-7-1-6-14-15)5-3-10-2-4-11-12(8-10)18-9-17-11/h1-8H,9H2
InChIK	WCUCUVNYJPZGGU-UHFFFAOYSA-N
TotalMolweight	242.233
Molweight	242.233
MonoisotopicMass	242.069143
CLogP	1.6355
CLogS	-3.054
H Acceptors	5
TotalSurfaceArea	185.49
Relative PSA	0.2743
PolarSurfaceArea	53.35
Druglikeness	2.4002
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.61111
Fragments	1
Non HAtoms	18
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	3
Aromatic Nitrogens	2
StereoCon

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