2-[2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl]oxyacetonitrile

Formula:C21H18NO3Cl Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl]oxyacetonitrile is not a drug-like molecule.

MolName	2-[2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl]oxyacetonitrile
MolecularFormula	C21H18NO3Cl
Smiles	CC(C)(C)c(cc1)ccc1C(Oc(ccc(Cl)c1)c1C1=O)=C1OCC#N
InChI	InChI=1S/C21H18ClNO3/c1-21(2,3)14-6-4-13(5-7-14)19-20(25-11-10-23)18(24)16-12-15(22)8-9-17(16)26-19/h4-9,12H,11H2,1-3H3
InChIK	ZPDANZMKHMWCAB-UHFFFAOYSA-N
TotalMolweight	367.831
Molweight	367.831
MonoisotopicMass	367.097521
CLogP	5.1407
CLogS	-6.147
H Acceptors	4
TotalSurfaceArea	278.27
Relative PSA	0.16746
PolarSurfaceArea	59.32
Druglikeness	-7.468
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	26
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	4
StereoCon

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