Geometry & MOs

Info

ID:	164113
PubChem CID:	74382032
Reduced:	N5O5C16H24 (1)
Stoich.:	A5B5C16D24 (1)
Weight, g/mol:	372.168322
ΔH_f, kcal/mol:	-182.15
Dipole, Da:	5.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.896363
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations