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C22H22N2OClS | Cheminformatics

(3-chloro-1-benzothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

Molecular Formula : C22H22N2OClS | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C22H22N2OClS

Smiles : O=C(c(sc1c2cccc1)c2Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C22H21ClN2OS/c23-20-18-10-4-5-11-19(18)27-21(20)22(26)25-15-13-24(14-16-25)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/p+1

InChIK : LEVUCLUGMBGBKJ-UHFFFAOYSA-O

TotalMolweight : 397.949

Molweight : 397.949

MonoisotopicMass : 397.114135

CLogP : 3.0401

CLogS : -4.753

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 313.17

Relative PSA : 0.17415

PolarSurfaceArea : 52.99

Druglikeness : 4.3713

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : 3-halo-enone

Shape Index : 0.62963

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 6

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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