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C22H25N2O | Cheminformatics

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

Molecular Formula : C22H25N2O | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C22H25N2O

Smiles : O=C(/C=C/c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C22H24N2O/c25-22(14-13-21-10-5-2-6-11-21)24-18-16-23(17-19-24)15-7-12-20-8-3-1-4-9-20/h1-14H,15-19H2/p+1

InChIK : FSYSSVWBDAYUEO-UHFFFAOYSA-O

TotalMolweight : 333.454

Molweight : 333.454

MonoisotopicMass : 333.196688

CLogP : 1.8421

CLogS : -3.038

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 293.71

Relative PSA : 0.11637

PolarSurfaceArea : 24.75

Druglikeness : 1.7079

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.72

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 6

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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