[3-[(E)-2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate

Formula:C26H17N2O4IS Mutagenic:none Tumorigenic:none Reproductive Effective:none [3-[(E)-2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate is not a drug-like molecule.

MolName	[3-[(E)-2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
MolecularFormula	C26H17N2O4IS
Smiles	N#C/C(/C(Nc(cc1)ccc1I)=O)=C\c1cc(OS(c2cc3ccccc3cc2)(=O)=O)ccc1
InChI	InChI=1S/C26H17IN2O4S/c27-22-9-11-23(12-10-22)29-26(30)21(17-28)14-18-4-3-7-24(15-18)33-34(31,32)25-13-8-19-5-1-2-6-20(19)16-25/h1-16H,(H,29,30)
InChIK	WLQSWTAEMCHRRS-UHFFFAOYSA-N
TotalMolweight	580.397
Molweight	580.397
MonoisotopicMass	579.995376
CLogP	5.4987
CLogS	-7.166
H Acceptors	6
H Donors	1
TotalSurfaceArea	367.87
Relative PSA	0.20833
PolarSurfaceArea	104.64
Druglikeness	-2.7278
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.58824
Fragments	1
Non HAtoms	34
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	2
Symmetricatoms	3
Amides	1
StereoCon

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1 - [3-[(E)-2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate | 2 - [3-[(E)-2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate

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