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C18H20N2OClS | Cheminformatics
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(5-chlorothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

Molecular Formula : C18H20N2OClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(5-chlorothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.

MolName : (5-chlorothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

MolecularFormula : C18H20N2OClS

Smiles : O=C(c(s1)ccc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C18H19ClN2OS/c19-17-9-8-16(23-17)18(22)21-13-11-20(12-14-21)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/p+1

InChIK : RWGBEUHVDZKUJP-UHFFFAOYSA-O

TotalMolweight : 347.889

Molweight : 347.889

MonoisotopicMass : 347.098485

CLogP : 2.1902

CLogS : -3.431

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 278.57

Relative PSA : 0.19579

PolarSurfaceArea : 52.99

Druglikeness : 4.6267

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.69565

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 6

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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