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C25H22N3O5Br | Cheminformatics

(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

Molecular 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

MolecularFormula : C25H22N3O5Br

Smiles : [O-]/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1Br)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O

InChI : InChI=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

InChIK : WADWUCGHMTURKP-JOCHJYFZSA-N

TotalMolweight : 524.37

Molweight : 524.37

MonoisotopicMass : 523.074283

CLogP : -3.3972

CLogS : -2.849

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 348.83

Relative PSA : 0.23123

PolarSurfaceArea : 98.57

Druglikeness : -8.305

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : tert. immonium

Shape Index : 0.47059

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

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