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C21H15N4O3 | Cheminformatics
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3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-1H-imidazo[4,5-b]quinoxalin-3-ium

Molecular Formula : C21H15N4O3 | Mutagenic : low | Tumorigenic : none | Reproductive Effective : none |
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-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-(furan-2-yl)-1H-imidazo[4,5-b]quinoxalin-3-ium

MolecularFormula : C21H15N4O3

Smiles : C1Oc(ccc(-[n+]2c(-c3ccco3)[nH]c3nc4ccccc4nc23)c2)c2OC1

InChI : InChI=1S/C21H14N4O3/c1-2-5-15-14(4-1)22-19-21(23-15)25(20(24-19)17-6-3-9-26-17)13-7-8-16-18(12-13)28-11-10-27-16/h1-9,12H,10-11H2/p+1

InChIK : YCICJPMNSCVKFU-UHFFFAOYSA-O

TotalMolweight : 371.375

Molweight : 371.375

MonoisotopicMass : 371.114416

CLogP : 2.7714

CLogS : -8.289

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 270.08

Relative PSA : 0.26955

PolarSurfaceArea : 77.05

Druglikeness : -7.4268

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