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C24H26N3O3 2-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propyl]isoindole-1,3-dione | Chemryt

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

Molecular Formula : C24H26N3O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

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

MolecularFormula : C24H26N3O3

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

InChI : InChI=1S/C24H25N3O3/c28-22(12-14-27-23(29)20-10-4-5-11-21(20)24(27)30)26-17-15-25(16-18-26)13-6-9-19-7-2-1-3-8-19/h1-11H,12-18H2/p+1

InChIK : ISSHSVQEYCGFRL-UHFFFAOYSA-O

TotalMolweight : 404.488

Molweight : 404.488

MonoisotopicMass : 404.197417

CLogP : 0.9462

CLogS : -2.709

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 327.03

Relative PSA : 0.19512

PolarSurfaceArea : 62.13

Druglikeness : 3.2697

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Shape Index : 0.63333

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 9

Amides : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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