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C21H15N4O2S | Cheminformatics
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3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-1H-imidazo[4,5-b]quinoxalin-3-ium

Molecular Formula : C21H15N4O2S | Mutagenic : low | Tumorigenic : none | Reproductive Effective : none |
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-1H-imidazo[4,5-b]quinoxalin-3-ium is a drug-like molecule.

MolName : 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-1H-imidazo[4,5-b]quinoxalin-3-ium

MolecularFormula : C21H15N4O2S

Smiles : C1Oc(ccc(-[n+]2c(-c3cccs3)[nH]c3nc4ccccc4nc23)c2)c2OC1

InChI : InChI=1S/C21H14N4O2S/c1-2-5-15-14(4-1)22-19-21(23-15)25(20(24-19)18-6-3-11-28-18)13-7-8-16-17(12-13)27-10-9-26-16/h1-8,11-12H,9-10H2/p+1

InChIK : DWFZMWWDMDYZRG-UHFFFAOYSA-O

TotalMolweight : 387.442

Molweight : 387.442

MonoisotopicMass : 387.091571

CLogP : 3.5692

CLogS : -8.86

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 276.33

Relative PSA : 0.28607

PolarSurfaceArea : 92.15

Druglikeness : -5.2835

Mutagenic : low

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : tert. immonium

Shape Index : 0.46429

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 2

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 5

Aromatic Atoms : 24

Sp3Atoms : 4

Aromatic Nitrogens : 4

StereoCon :

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1 - 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-1H-imidazo[4,5-b]quinoxalin-3-ium
2 - 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-1H-imidazo[4,5-b]quinoxalin-3-ium
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