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C16H19N3O3S | Cheminformatics
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3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate

Molecular Formula : C16H19N3O3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate is a drug-like molecule.

MolName : 3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate

MolecularFormula : C16H19N3O3S

Smiles : [O-]c1cccc(/C=C2\SC(N3CC[NH+](CCO)CC3)=NC2=O)c1

InChI : InChI=1S/C16H19N3O3S/c20-9-8-18-4-6-19(7-5-18)16-17-15(22)14(23-16)11-12-2-1-3-13(21)10-12/h1-3,10-11,20-21H,4-9H2

InChIK : SXWLCEVCTGDZTI-UHFFFAOYSA-N

TotalMolweight : 333.411

Molweight : 333.411

MonoisotopicMass : 333.114712

CLogP : -2.8594

CLogS : -1.909

H Acceptors : 6

H Donors : 2

TotalSurfaceArea : 260.26

Relative PSA : 0.34796

PolarSurfaceArea : 105.7

Druglikeness : 3.9365

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.65217

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 10

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 2

StereoCon :

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1 - 3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate
2 - 3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate
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