(E)-4-oxo-4-[4-(thiadiazol-4-yl)anilino]but-2-enoic acid

Formula:C12H9N3O3S Mutagenic:none Tumorigenic:high Reproductive Effective:none (E)-4-oxo-4-[4-(thiadiazol-4-yl)anilino]but-2-enoic acid is a drug-like molecule.

MolName	(E)-4-oxo-4-[4-(thiadiazol-4-yl)anilino]but-2-enoic acid
MolecularFormula	C12H9N3O3S
Smiles	OC(/C=C/C(Nc(cc1)ccc1-c1csnn1)=O)=O
InChI	InChI=1S/C12H9N3O3S/c16-11(5-6-12(17)18)13-9-3-1-8(2-4-9)10-7-19-15-14-10/h1-7H,(H,13,16)(H,17,18)
InChIK	HQDAVXNZYGCAMA-UHFFFAOYSA-N
TotalMolweight	275.287
Molweight	275.287
MonoisotopicMass	275.036462
CLogP	1.4246
CLogS	-3.16
H Acceptors	6
H Donors	2
TotalSurfaceArea	206.29
Relative PSA	0.45053
PolarSurfaceArea	120.42
Druglikeness	-2.7558
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.68421
Fragments	1
Non HAtoms	19
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	1
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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