Geometry & MOs

Info

ID:	193858
PubChem CID:	78448505
Reduced:	S2N3O4H14C17 (1)
Stoich.:	A2B3C4D14E17 (1)
Weight, g/mol:	401.207647
ΔH_f, kcal/mol:	-42.19
Dipole, Da:	6.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774124
Charge, e:	1

Chem-info

IUPAC name:

methyl 4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]benzoate

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=O)C12)SCC(=O)NCC3=CC=CC=C3)C(=O)[O-]

DOS

IR

Vibrations