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C21H17N2S2 3-[(Z)-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidenemethyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole | Chemryt

3-[(Z)-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidenemethyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole

Molecular Formula : C21H17N2S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 3-[(Z)-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidenemethyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole

MolecularFormula : C21H17N2S2

Smiles : C1C(/C=C(/CC2)\c3[n+]2c(cccc2)c2s3)=C2Sc(cccc3)c3N2C1

InChI : InChI=1S/C21H17N2S2/c1-3-7-18-16(5-1)22-11-9-14(20(22)24-18)13-15-10-12-23-17-6-2-4-8-19(17)25-21(15)23/h1-8,13H,9-12H2/q+1

InChIK : HEZXQAGUUUWOJB-UHFFFAOYSA-N

TotalMolweight : 361.512

Molweight : 361.512

MonoisotopicMass : 361.083313

CLogP : 0.8006

CLogS : -4.685

H Acceptors : 2

TotalSurfaceArea : 250.82

Relative PSA : 0.17606

PolarSurfaceArea : 60.66

Druglikeness : 3.4805

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : tert. immonium

Shape Index : 0.52

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 1

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 6

Aromatic Nitrogens : 1

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