(E)-3-(1,3-benzodioxol-5-yl)-N-(cyanomethyl)prop-2-enamide

Formula:C12H10N2O3 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-N-(cyanomethyl)prop-2-enamide is a drug-like molecule.

MolName	(E)-3-(1,3-benzodioxol-5-yl)-N-(cyanomethyl)prop-2-enamide
MolecularFormula	C12H10N2O3
Smiles	N#CCNC(/C=C/c(cc1)cc2c1OCO2)=O
InChI	InChI=1S/C12H10N2O3/c13-5-6-14-12(15)4-2-9-1-3-10-11(7-9)17-8-16-10/h1-4,7H,6,8H2,(H,14,15)
InChIK	LLNDJXDJFCGUHZ-UHFFFAOYSA-N
TotalMolweight	230.222
Molweight	230.222
MonoisotopicMass	230.069143
CLogP	1.1909
CLogS	-3.15
H Acceptors	5
H Donors	1
TotalSurfaceArea	184.7
Relative PSA	0.31435
PolarSurfaceArea	71.35
Druglikeness	-4.2215
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.70588
Fragments	1
Non HAtoms	17
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	4
Amides	1
StereoCon

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