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C20H22N3O3 | Cheminformatics

(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one

Molecular Formula : C20H22N3O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one

MolecularFormula : C20H22N3O3

Smiles : [O-][N+](c1cc(/C=C/C(N2CC[NH+](Cc3ccccc3)CC2)=O)ccc1)=O

InChI : InChI=1S/C20H21N3O3/c24-20(10-9-17-7-4-8-19(15-17)23(25)26)22-13-11-21(12-14-22)16-18-5-2-1-3-6-18/h1-10,15H,11-14,16H2/p+1

InChIK : OKVDJTNLUZMAGF-UHFFFAOYSA-O

TotalMolweight : 352.413

Molweight : 352.413

MonoisotopicMass : 352.166117

CLogP : 1.4741

CLogS : -2.981

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 290.88

Relative PSA : 0.22208

PolarSurfaceArea : 70.57

Druglikeness : -3.1121

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.65385

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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