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C18H21N2O2 | Cheminformatics

(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(furan-2-yl)prop-2-en-1-one

Molecular Formula : C18H21N2O2 | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(furan-2-yl)prop-2-en-1-one

MolecularFormula : C18H21N2O2

Smiles : O=C(/C=C/c1ccco1)N1CC[NH+](Cc2ccccc2)CC1

InChI : InChI=1S/C18H20N2O2/c21-18(9-8-17-7-4-14-22-17)20-12-10-19(11-13-20)15-16-5-2-1-3-6-16/h1-9,14H,10-13,15H2/p+1

InChIK : PFGPYFNLSLWTKS-UHFFFAOYSA-O

TotalMolweight : 297.377

Molweight : 297.377

MonoisotopicMass : 297.160303

CLogP : 0.2696

CLogS : -2.203

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 256.9

Relative PSA : 0.18797

PolarSurfaceArea : 37.89

Druglikeness : 1.699

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.68182

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

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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