[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

Formula:C18H15N2O4Br Mutagenic:high Tumorigenic:high Reproductive Effective:low [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is a drug-like molecule.

MolName	[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
MolecularFormula	C18H15N2O4Br
Smiles	N#CCCN(C(COC(/C=C/c(o1)ccc1Br)=O)=O)c1ccccc1
InChI	InChI=1S/C18H15BrN2O4/c19-16-9-7-15(25-16)8-10-18(23)24-13-17(22)21(12-4-11-20)14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2
InChIK	MGEMGBQKXBXQLP-UHFFFAOYSA-N
TotalMolweight	403.231
Molweight	403.231
MonoisotopicMass	402.021519
CLogP	3.0612
CLogS	-4.374
H Acceptors	6
TotalSurfaceArea	286.63
Relative PSA	0.2348
PolarSurfaceArea	83.54
Druglikeness	-7.5652
Mutagenic	high
Tumorigenic	high
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.6
Fragments	1
Non HAtoms	25
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	8
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	4
Symmetricatoms	2
Amides	1
StereoCon

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