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C15H18N2O3 | Cheminformatics

(E)-4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate

Molecular Formula : C15H18N2O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate

MolecularFormula : C15H18N2O3

Smiles : [O-]C(/C=C/C(N1CC[NH+](Cc2ccccc2)CC1)=O)=O

InChI : InChI=1S/C15H18N2O3/c18-14(6-7-15(19)20)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,19,20)

InChIK : KWZMBXGHLUWDGJ-UHFFFAOYSA-N

TotalMolweight : 274.319

Molweight : 274.319

MonoisotopicMass : 274.131743

CLogP : -2.073

CLogS : -0.768

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 232.73

Relative PSA : 0.26425

PolarSurfaceArea : 64.88

Druglikeness : 1.9108

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.7

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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