Geometry & MOs

Info

ID:	132865
PubChem CID:	51434017
Reduced:	S2O4N5C18H18 (1)
Stoich.:	A2B4C5D18E18 (1)
Weight, g/mol:	488.175636
ΔH_f, kcal/mol:	-75.94
Dipole, Da:	11.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762974
Charge, e:	1

Chem-info

IUPAC name:

5-amino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-1-ium-3-ylidene]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CN1C(=C(C(=O)N(C1=S)C)C(C2=CC=CC=[NH+]2)C3=C(N(C(=S)N(C3=O)C)C)[O-])[O-]

DOS

IR

Vibrations