Geometry & MOs

Info

ID:	39870
PubChem CID:	8142612
Reduced:	N2O3C20H30 (1)
Stoich.:	A2B3C20D30 (1)
Weight, g/mol:	414.243104
ΔH_f, kcal/mol:	-103.13
Dipole, Da:	5.55
IP(EA), eV:	-8.71(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]([C@H](C1)OCC(=O)NN=CC2=CC=C(C=C2)OC)C(C)C

DOS

IR

Vibrations