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C26H28N4O5 | Cheminformatics

(2E)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

Molecular Formula : C26H28N4O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (2E)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

MolecularFormula : C26H28N4O5

Smiles : [O-][N+](c(cc1)cc(/C=C2/N(CC3)CCC3C2=O)c1N1CCN(Cc(cc2)cc3c2OCO3)CC1)=O

InChI : InChI=1S/C26H28N4O5/c31-26-19-5-7-28(8-6-19)23(26)15-20-14-21(30(32)33)2-3-22(20)29-11-9-27(10-12-29)16-18-1-4-24-25(13-18)35-17-34-24/h1-4,13-15,19H,5-12,16-17H2

InChIK : FITSGRIHDZZLBY-UHFFFAOYSA-N

TotalMolweight : 476.531

Molweight : 476.531

MonoisotopicMass : 476.205971

CLogP : 0.9386

CLogS : -4.768

H Acceptors : 9

TotalSurfaceArea : 346.15

Relative PSA : 0.2141

PolarSurfaceArea : 91.07

Druglikeness : 3.0869

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.48571

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 6

Small Rings : 7

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 17

Symmetricatoms : 4

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 2

AcidicOxygens : 1

StereoCon :

Request More Details | (2E)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one


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