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C18H20N3O4 | Cheminformatics

(5-nitrofuran-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

Molecular Formula : C18H20N3O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (5-nitrofuran-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

MolecularFormula : C18H20N3O4

Smiles : [O-][N+](c1ccc(C(N2CC[NH+](C/C=C/c3ccccc3)CC2)=O)o1)=O

InChI : InChI=1S/C18H19N3O4/c22-18(16-8-9-17(25-16)21(23)24)20-13-11-19(12-14-20)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/p+1

InChIK : QENGHYWPJCHZLV-UHFFFAOYSA-O

TotalMolweight : 342.374

Molweight : 342.374

MonoisotopicMass : 342.145382

CLogP : 1.4462

CLogS : -3.335

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 280.57

Relative PSA : 0.28054

PolarSurfaceArea : 83.71

Druglikeness : 0.36613

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.68

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 7

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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