4-[(E)-2-(4-chlorophenyl)ethenyl]-2-imino-5-oxopyrano[3,4-c]chromene-1-carbonitrile

Formula:C21H11N2O3Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-imino-5-oxopyrano[3,4-c]chromene-1-carbonitrile is a drug-like molecule.

MolName	4-[(E)-2-(4-chlorophenyl)ethenyl]-2-imino-5-oxopyrano[3,4-c]chromene-1-carbonitrile
MolecularFormula	C21H11N2O3Cl
Smiles	N=C(C(C#N)=C1c(cccc2)c2O2)OC(/C=C/c(cc3)ccc3Cl)=C1C2=O
InChI	InChI=1S/C21H11ClN2O3/c22-13-8-5-12(6-9-13)7-10-17-19-18(15(11-23)20(24)26-17)14-3-1-2-4-16(14)27-21(19)25/h1-10,24H
InChIK	PNIBRZRSWDGREY-UHFFFAOYSA-N
TotalMolweight	374.782
Molweight	374.782
MonoisotopicMass	374.04582
CLogP	2.7438
CLogS	-4.15
H Acceptors	5
H Donors	1
TotalSurfaceArea	273.55
Relative PSA	0.22738
PolarSurfaceArea	83.17
Druglikeness	-5.6264
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.51852
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	2
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	2
StereoCon

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