Geometry & MOs

Info

ID:	164114
PubChem CID:	74382033
Reduced:	FN5O5C15H23 (1)
Stoich.:	AB5C5D15E23 (1)
Weight, g/mol:	422.165128
ΔH_f, kcal/mol:	-236.84
Dipole, Da:	5.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755977
Charge, e:	1

Chem-info

IUPAC name:

2-[3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxo-5-(trifluoromethyl)-5H-pyrimidin-3-ium-1-yl]acetic acid

Drug info:

PubChemData

Smile

CN1CCN(CC1)CC(=O)NCC[N+]2=CC(C(=O)N(C2=O)CC(=O)O)F

DOS

IR

Vibrations