(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
Molecular Formula : C23H21N3O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is a drug-like molecule.
MolName : (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate |
MolecularFormula : C23H21N3O6 |
Smiles : [O-]/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccco1)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O |
InChI : InChI=1S/C23H21N3O6/c27-21(15-4-5-16-18(13-15)32-12-11-31-16)19-20(17-3-1-10-30-17)26(23(29)22(19)28)8-2-7-25-9-6-24-14-25/h1,3-6,9-10,13-14,20H,2,7-8,11-12H2,(H,27,28)/t20-/m1/s1 |
InChIK : DSOGCICIRYGOIJ-HXUWFJFHSA-N |
TotalMolweight : 435.435 |
Molweight : 435.435 |
MonoisotopicMass : 435.143037 |
CLogP : -4.9337 |
CLogS : -1.697 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 319.89 |
Relative PSA : 0.29626 |
PolarSurfaceArea : 111.71 |
Druglikeness : -6.4837 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.5 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 9 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
1 - (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
2 - (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
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