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C16H20N3O | Cheminformatics

3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanenitrile

Molecular Formula : C16H20N3O | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanenitrile

MolecularFormula : C16H20N3O

Smiles : N#CCC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O

InChI : InChI=1S/C16H19N3O/c17-9-8-16(20)19-13-11-18(12-14-19)10-4-7-15-5-2-1-3-6-15/h1-7H,8,10-14H2/p+1

InChIK : WCZCTBJSMZYQFT-UHFFFAOYSA-O

TotalMolweight : 270.355

Molweight : 270.355

MonoisotopicMass : 270.160637

CLogP : -0.2309

CLogS : -1.916

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 242.92

Relative PSA : 0.19653

PolarSurfaceArea : 48.54

Druglikeness : -4.2612

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.75

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 4

Electronegative Atoms : 4

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

StereoCon :

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