(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

Formula:C18H13N4O5Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is a drug-like molecule.

MolName	(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
MolecularFormula	C18H13N4O5Cl
Smiles	NC(COc1ccc(/C=C(/C(Nc(ccc([N+]([O-])=O)c2)c2Cl)=O)\C#N)cc1)=O
InChI	InChI=1S/C18H13ClN4O5/c19-15-8-13(23(26)27)3-6-16(15)22-18(25)12(9-20)7-11-1-4-14(5-2-11)28-10-17(21)24/h1-8H,10H2,(H2,21,24)(H,22,25)
InChIK	SMICQHKGRKSMEE-UHFFFAOYSA-N
TotalMolweight	400.777
Molweight	400.777
MonoisotopicMass	400.057448
CLogP	1.3349
CLogS	-4.835
H Acceptors	9
H Donors	2
TotalSurfaceArea	297.77
Relative PSA	0.35863
PolarSurfaceArea	151.03
Druglikeness	-6.2483
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.64286
Fragments	1
Non HAtoms	28
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Symmetricatoms	2
Amides	2
AcidicOxygens	1
StereoCon

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