(E)-3-(4-nitrophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

Formula:C21H11N3O4S Mutagenic:none Tumorigenic:none Reproductive Effective:low (E)-3-(4-nitrophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-(4-nitrophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
MolecularFormula	C21H11N3O4S
Smiles	N#C/C(/c1nc(C2=Cc(cccc3)c3OC2=O)cs1)=C\c(cc1)ccc1[N+]([O-])=O
InChI	InChI=1S/C21H11N3O4S/c22-11-15(9-13-5-7-16(8-6-13)24(26)27)20-23-18(12-29-20)17-10-14-3-1-2-4-19(14)28-21(17)25/h1-10,12H
InChIK	AJRFVBUEDXJLJW-UHFFFAOYSA-N
TotalMolweight	401.401
Molweight	401.401
MonoisotopicMass	401.047027
CLogP	2.3881
CLogS	-4.854
H Acceptors	7
TotalSurfaceArea	296.53
Relative PSA	0.33167
PolarSurfaceArea	137.04
Druglikeness	-6.2823
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.58621
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Symmetricatoms	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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