Geometry & MOs

Info

ID:	164115
PubChem CID:	74382034
Reduced:	F3N5O5C16H23 (1)
Stoich.:	A3B5C5D16E23 (1)
Weight, g/mol:	460.150209
ΔH_f, kcal/mol:	-352.45
Dipole, Da:	6.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755544
Charge, e:	1

Chem-info

IUPAC name:

2-[5-methylidene-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-sulfopropyl]-2,6-dioxopyrimidin-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)C(F)(F)F

DOS

IR

Vibrations