(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol

Formula:C17H16N2O4 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol is a drug-like molecule.

MolName	(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol
MolecularFormula	C17H16N2O4
Smiles	OC(/C(/C1O)=C/c(cc2)cc3c2OCO3)NN1c1ccccc1
InChI	InChI=1S/C17H16N2O4/c20-16-13(8-11-6-7-14-15(9-11)23-10-22-14)17(21)19(18-16)12-4-2-1-3-5-12/h1-9,16-18,20-21H,10H2
InChIK	KHEUSHUDNRYPMG-UHFFFAOYSA-N
TotalMolweight	312.324
Molweight	312.324
MonoisotopicMass	312.111008
CLogP	1.8864
CLogS	-3.265
H Acceptors	6
H Donors	3
TotalSurfaceArea	223.95
Relative PSA	0.27332
PolarSurfaceArea	74.19
Druglikeness	2.3011
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.56522
Fragments	1
Non HAtoms	23
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	2
Rotatable Bond	2
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	2
StereoCon	unknown chirality

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