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C16H18N2O5 | Cheminformatics

(E)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxobut-2-enoate

Molecular Formula : C16H18N2O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxobut-2-enoate

MolecularFormula : C16H18N2O5

Smiles : [O-]C(/C=C/C(N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1)=O)=O

InChI : InChI=1S/C16H18N2O5/c19-15(3-4-16(20)21)18-7-5-17(6-8-18)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2,(H,20,21)

InChIK : KRPLPSOMXIAUNM-UHFFFAOYSA-N

TotalMolweight : 318.328

Molweight : 318.328

MonoisotopicMass : 318.121573

CLogP : -1.9616

CLogS : -1.479

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 252.99

Relative PSA : 0.32215

PolarSurfaceArea : 83.34

Druglikeness : 1.8648

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.65217

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 10

Symmetricatoms : 2

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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