[2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate

Formula:C20H14N2O4S Mutagenic:none Tumorigenic:none Reproductive Effective:low [2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate is a drug-like molecule.

MolName	[2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
MolecularFormula	C20H14N2O4S
Smiles	NC(/C(/C#N)=C/c(cccc1)c1OS(c1cc2ccccc2cc1)(=O)=O)=O
InChI	InChI=1S/C20H14N2O4S/c21-13-17(20(22)23)11-16-7-3-4-8-19(16)26-27(24,25)18-10-9-14-5-1-2-6-15(14)12-18/h1-12H,(H2,22,23)
InChIK	SVAMVDHSEBVAON-UHFFFAOYSA-N
TotalMolweight	378.407
Molweight	378.407
MonoisotopicMass	378.067428
CLogP	3.0014
CLogS	-4.727
H Acceptors	6
H Donors	1
TotalSurfaceArea	278.89
Relative PSA	0.28846
PolarSurfaceArea	118.63
Druglikeness	-4.3517
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.51852
Fragments	1
Non HAtoms	27
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	2
Symmetricatoms	1
Amides	1
StereoCon

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1 - [2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate | 2 - [2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate

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