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C21H22N3O5 | Cheminformatics

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

Molecular Formula : C21H22N3O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

MolecularFormula : C21H22N3O5

Smiles : [O-][N+](c1ccc(/C=C/C(N2CC[NH+](Cc(cc3)cc4c3OCO4)CC2)=O)cc1)=O

InChI : InChI=1S/C21H21N3O5/c25-21(8-4-16-1-5-18(6-2-16)24(26)27)23-11-9-22(10-12-23)14-17-3-7-19-20(13-17)29-15-28-19/h1-8,13H,9-12,14-15H2/p+1

InChIK : ZRURSBGKRIITQM-UHFFFAOYSA-O

TotalMolweight : 396.422

Molweight : 396.422

MonoisotopicMass : 396.155947

CLogP : 1.5855

CLogS : -3.692

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 311.14

Relative PSA : 0.2719

PolarSurfaceArea : 89.03

Druglikeness : -3.1903

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.65517

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 10

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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