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

Formula:C26H16N2O4Cl2S Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(E)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate is not a drug-like molecule.

MolName	[4-[(E)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
MolecularFormula	C26H16N2O4Cl2S
Smiles	N#C/C(/C(Nc1cccc(Cl)c1Cl)=O)=C\c(cc1)ccc1OS(c1cc2ccccc2cc1)(=O)=O
InChI	InChI=1S/C26H16Cl2N2O4S/c27-23-6-3-7-24(25(23)28)30-26(31)20(16-29)14-17-8-11-21(12-9-17)34-35(32,33)22-13-10-18-4-1-2-5-19(18)15-22/h1-15H,(H,30,31)
InChIK	YBFSCFYBRRCXDK-UHFFFAOYSA-N
TotalMolweight	523.395
Molweight	523.395
MonoisotopicMass	522.020782
CLogP	6.2736
CLogS	-7.622
H Acceptors	6
H Donors	1
TotalSurfaceArea	372.43
Relative PSA	0.20578
PolarSurfaceArea	104.64
Druglikeness	-2.774
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Nasty Functions	twice activated DB
Shape Index	0.57143
Fragments	1
Non HAtoms	35
NonCHAtoms	9
Electronegative Atoms	9
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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