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C21H24N3O3 | Cheminformatics

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

Molecular Formula : C21H24N3O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C21H24N3O3

Smiles : [O-][N+](c1ccc(CC(N2CC[NH+](C/C=C/c3ccccc3)CC2)=O)cc1)=O

InChI : InChI=1S/C21H23N3O3/c25-21(17-19-8-10-20(11-9-19)24(26)27)23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2/p+1

InChIK : FHTCCXVIZMFBSW-UHFFFAOYSA-O

TotalMolweight : 366.44

Molweight : 366.44

MonoisotopicMass : 366.181767

CLogP : 1.9042

CLogS : -3.093

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 304.64

Relative PSA : 0.21205

PolarSurfaceArea : 70.57

Druglikeness : -1.8412

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.7037

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 6

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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