(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 |(5-nitrofuran-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
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 : |