(E)-4-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid

Formula:C17H18N3O4ClS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid
MolecularFormula	C17H18N3O4ClS
Smiles	OC(/C=C/C(OCCN(CC1)CCN1c1nc(ccc(Cl)c2)c2s1)=O)=O
InChI	InChI=1S/C17H18ClN3O4S/c18-12-1-2-13-14(11-12)26-17(19-13)21-7-5-20(6-8-21)9-10-25-16(24)4-3-15(22)23/h1-4,11H,5-10H2,(H,22,23)
InChIK	GMKKAYYPHYDVGK-UHFFFAOYSA-N
TotalMolweight	395.866
Molweight	395.866
MonoisotopicMass	395.070654
CLogP	1.094
CLogS	-2.914
H Acceptors	7
H Donors	1
TotalSurfaceArea	285.99
Relative PSA	0.30634
PolarSurfaceArea	111.21
Druglikeness	3.0724
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.69231
Fragments	1
Non HAtoms	26
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	9
Sp3Atoms	9
Symmetricatoms	2
Amines	1
AlkylAmines	1
Aromatic Nitrogens	1
BasicNitrogens	2
AcidicOxygens	1
StereoCon

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