1-O-ethyl 4-O-[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-but-2-enedioate

Formula:C18H17NO5 Mutagenic:high Tumorigenic:high Reproductive Effective:none 1-O-ethyl 4-O-[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-but-2-enedioate is a drug-like molecule.

MolName	1-O-ethyl 4-O-[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-but-2-enedioate
MolecularFormula	C18H17NO5
Smiles	CCOC(/C=C/C(OCC(Nc1cccc2ccccc12)=O)=O)=O
InChI	InChI=1S/C18H17NO5/c1-2-23-17(21)10-11-18(22)24-12-16(20)19-15-9-5-7-13-6-3-4-8-14(13)15/h3-11H,2,12H2,1H3,(H,19,20)
InChIK	HDKNXUILQWPDPS-UHFFFAOYSA-N
TotalMolweight	327.335
Molweight	327.335
MonoisotopicMass	327.110674
CLogP	2.3301
CLogS	-3.682
H Acceptors	6
H Donors	1
TotalSurfaceArea	258.85
Relative PSA	0.27267
PolarSurfaceArea	81.7
Druglikeness	-8.6444
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.66667
Fragments	1
Non HAtoms	24
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	8
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Sp3Atoms	5
Amides	1
StereoCon

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1 - 1-O-ethyl 4-O-[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-but-2-enedioate | 2 - 1-O-ethyl 4-O-[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-but-2-enedioate

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