Geometry & MOs

Info

ID:	170850
PubChem CID:	75285927
Reduced:	S2N3O4H21C22 (1)
Stoich.:	A2B3C4D21E22 (1)
Weight, g/mol:	495.152458
ΔH_f, kcal/mol:	-89.1
Dipole, Da:	4.4
IP(EA), eV:	-9.19(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(C=C1)NC(=O)CN2C3C=CSC3C(=O)N(C2=O)CCC4=CC=CS4

DOS

IR

Vibrations