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(E)-[2-(4-bromophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate

Formula:C25H22N3O5Br Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-[2-(4-bromophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate is not a drug-like molecule.
MolName(E)-[2-(4-bromophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
MolecularFormulaC25H22N3O5Br
Smiles[O-]/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1Br)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O
InChIInChI=1S/C25H22BrN3O5/c26-18-5-2-16(3-6-18)22-21(23(30)17-4-7-19-20(14-17)34-13-12-33-19)24(31)25(32)29(22)10-1-9-28-11-8-27-15-28/h2-8,11,14-15,22H,1,9-10,12-13H2,(H,30,31)/t22-/m1/s1
InChIKWADWUCGHMTURKP-JOCHJYFZSA-N
TotalMolweight524.37
Molweight524.37
MonoisotopicMass523.074283
CLogP-3.3972
CLogS-2.849
H Acceptors8
H Donors1
TotalSurfaceArea348.83
Relative PSA0.23123
PolarSurfaceArea98.57
Druglikeness-8.305
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionstert. immonium
Shape Index0.47059
Fragments1
Non HAtoms34
NonCHAtoms9
Electronegative Atoms9
StereoCenters1
Rotatable Bond6
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms9
Symmetricatoms2
Amides1
Aromatic Nitrogens2
StereoConracemate

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