[4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]phenyl] thiophene-2-carboxylate

Formula:C18H10N4O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]phenyl] thiophene-2-carboxylate is a drug-like molecule.

MolName	[4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]phenyl] thiophene-2-carboxylate
MolecularFormula	C18H10N4O2S
Smiles	NC(/C(/C#N)=C/c(cc1)ccc1OC(c1cccs1)=O)=C(C#N)C#N
InChI	InChI=1S/C18H10N4O2S/c19-9-13(17(22)14(10-20)11-21)8-12-3-5-15(6-4-12)24-18(23)16-2-1-7-25-16/h1-8H,22H2
InChIK	RAWJKSMGEWHMNI-UHFFFAOYSA-N
TotalMolweight	346.369
Molweight	346.369
MonoisotopicMass	346.052446
CLogP	3.089
CLogS	-5.015
H Acceptors	6
H Donors	1
TotalSurfaceArea	277.99
Relative PSA	0.35739
PolarSurfaceArea	151.93
Druglikeness	-6.4396
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; 1,1-dinitrile
Shape Index	0.6
Fragments	1
Non HAtoms	25
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	1
Symmetricatoms	4
BasicNitrogens	1
StereoCon

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