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C23H24N3O3 | Cheminformatics

2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]isoindole-1,3-dione

Molecular Formula : C23H24N3O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]isoindole-1,3-dione

MolecularFormula : C23H24N3O3

Smiles : O=C(CN(C(c1c2cccc1)=O)C2=O)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C23H23N3O3/c27-21(17-26-22(28)19-10-4-5-11-20(19)23(26)29)25-15-13-24(14-16-25)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2/p+1

InChIK : ATDADNWATXMHDF-UHFFFAOYSA-O

TotalMolweight : 390.462

Molweight : 390.462

MonoisotopicMass : 390.181767

CLogP : 0.4918

CLogS : -2.439

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 313.27

Relative PSA : 0.20369

PolarSurfaceArea : 62.13

Druglikeness : 3.1297

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.62069

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 9

Amides : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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