4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzonitrile

Formula:C18H13NO3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzonitrile is a drug-like molecule.

MolName	4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzonitrile
MolecularFormula	C18H13NO3
Smiles	N#Cc(cc1)ccc1C(/C=C/c(cc1)cc2c1OCCO2)=O
InChI	InChI=1S/C18H13NO3/c19-12-14-1-5-15(6-2-14)16(20)7-3-13-4-8-17-18(11-13)22-10-9-21-17/h1-8,11H,9-10H2
InChIK	RGEGKZQOANEIAL-UHFFFAOYSA-N
TotalMolweight	291.305
Molweight	291.305
MonoisotopicMass	291.089544
CLogP	3.1182
CLogS	-4.795
H Acceptors	4
TotalSurfaceArea	233
Relative PSA	0.2
PolarSurfaceArea	59.32
Druglikeness	-11.114
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.68182
Fragments	1
Non HAtoms	22
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Symmetricatoms	2
StereoCon

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