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C20H23N2O2 | Cheminformatics

(E)-3-(furan-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]prop-2-en-1-one

Molecular Formula : C20H23N2O2 | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-3-(furan-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]prop-2-en-1-one

MolecularFormula : C20H23N2O2

Smiles : O=C(/C=C/c1ccco1)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C20H22N2O2/c23-20(11-10-19-9-5-17-24-19)22-15-13-21(14-16-22)12-4-8-18-6-2-1-3-7-18/h1-11,17H,12-16H2/p+1

InChIK : CWVWMDVAAGIKEJ-UHFFFAOYSA-O

TotalMolweight : 323.415

Molweight : 323.415

MonoisotopicMass : 323.175953

CLogP : 1.0308

CLogS : -2.72

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 283.4

Relative PSA : 0.1704

PolarSurfaceArea : 37.89

Druglikeness : 1.699

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.70833

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 6

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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