(E)-4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid

Formula:C13H9N2O4ClS Mutagenic:high Tumorigenic:none Reproductive Effective:none (E)-4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid
MolecularFormula	C13H9N2O4ClS
Smiles	OC(/C=C/C(NNC(c(sc1c2cccc1)c2Cl)=O)=O)=O
InChI	InChI=1S/C13H9ClN2O4S/c14-11-7-3-1-2-4-8(7)21-12(11)13(20)16-15-9(17)5-6-10(18)19/h1-6H,(H,15,17)(H,16,20)(H,18,19)
InChIK	RWJKCHWKTVOGPR-UHFFFAOYSA-N
TotalMolweight	324.743
Molweight	324.743
MonoisotopicMass	323.997155
CLogP	1.0813
CLogS	-4.012
H Acceptors	6
H Donors	3
TotalSurfaceArea	228.24
Relative PSA	0.41842
PolarSurfaceArea	123.74
Druglikeness	3.3906
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	3-halo-enone
Shape Index	0.61905
Fragments	1
Non HAtoms	21
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	9
Sp3Atoms	1
AcidicOxygens	1
StereoCon

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