(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-phenylprop-2-ene-1-sulfonic acid

Formula:C16H18NO4S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-phenylprop-2-ene-1-sulfonic acid is a drug-like molecule.

MolName	(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-phenylprop-2-ene-1-sulfonic acid
MolecularFormula	C16H18NO4S
Smiles	OCC[n+](cc1)ccc1/C(/CS(O)(=O)=O)=C\c1ccccc1
InChI	InChI=1S/C16H17NO4S/c18-11-10-17-8-6-15(7-9-17)16(13-22(19,20)21)12-14-4-2-1-3-5-14/h1-9,12,18H,10-11,13H2/p+1
InChIK	HFBARPFDICHIIW-UHFFFAOYSA-O
TotalMolweight	320.388
Molweight	320.388
MonoisotopicMass	320.095654
CLogP	-3.8085
CLogS	-1.071
H Acceptors	5
H Donors	2
TotalSurfaceArea	237.59
Relative PSA	0.24218
PolarSurfaceArea	86.86
Druglikeness	-7.5626
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.59091
Fragments	1
Non HAtoms	22
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
Symmetricatoms	5
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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