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C18H21N2OS | Cheminformatics

[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

Molecular Formula : C18H21N2OS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : [4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

MolecularFormula : C18H21N2OS

Smiles : O=C(c1cccs1)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C18H20N2OS/c21-18(17-9-5-15-22-17)20-13-11-19(12-14-20)10-4-8-16-6-2-1-3-7-16/h1-9,15H,10-14H2/p+1

InChIK : AMEOHHNHJQAZNI-UHFFFAOYSA-O

TotalMolweight : 313.444

Molweight : 313.444

MonoisotopicMass : 313.137458

CLogP : 1.3795

CLogS : -2.678

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 263.15

Relative PSA : 0.20726

PolarSurfaceArea : 52.99

Druglikeness : 4.9533

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.68182

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 4

Electronegative Atoms : 4

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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