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C20H22N3O3 | Cheminformatics

(3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

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

MolName : (3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

MolecularFormula : C20H22N3O3

Smiles : [O-][N+](c1cc(C(N2CC[NH+](C/C=C/c3ccccc3)CC2)=O)ccc1)=O

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

InChIK : NECSOLNWRBGVFQ-UHFFFAOYSA-O

TotalMolweight : 352.413

Molweight : 352.413

MonoisotopicMass : 352.166117

CLogP : 1.9061

CLogS : -3.128

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 290.88

Relative PSA : 0.22208

PolarSurfaceArea : 70.57

Druglikeness : -1.8784

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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