[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate

Formula:C16H12N2O4S Mutagenic:none Tumorigenic:high Reproductive Effective:low [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate is a drug-like molecule.

MolName	[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
MolecularFormula	C16H12N2O4S
Smiles	NC(/C(/C#N)=C/c(cc1)ccc1OS(c1ccccc1)(=O)=O)=O
InChI	InChI=1S/C16H12N2O4S/c17-11-13(16(18)19)10-12-6-8-14(9-7-12)22-23(20,21)15-4-2-1-3-5-15/h1-10H,(H2,18,19)
InChIK	NFLIPUNIXXBCDH-UHFFFAOYSA-N
TotalMolweight	328.347
Molweight	328.347
MonoisotopicMass	328.051778
CLogP	1.807
CLogS	-3.121
H Acceptors	6
H Donors	1
TotalSurfaceArea	244.29
Relative PSA	0.32932
PolarSurfaceArea	118.63
Druglikeness	-7.8883
Mutagenic	none
Tumorigenic	high
Reproductive Effective	low
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.6087
Fragments	1
Non HAtoms	23
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	5
Amides	1
StereoCon

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