Geometry & MOs

Info

ID:	174250
PubChem CID:	75744231
Reduced:	OSN4C20H31 (1)
Stoich.:	ABC4D20E31 (1)
Weight, g/mol:	379.216772
ΔH_f, kcal/mol:	5.07
Dipole, Da:	6.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752346
Charge, e:	1

Chem-info

IUPAC name:

6-methyl-2-[[2-(4-propylpiperazin-4-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Drug info:

PubChemData

Smile

CCC[NH+]1CCN(CC1)CC(=O)NC2=C(C3=C(S2)CC(CC3)CC)C#N

DOS

IR

Vibrations