Geometry & MOs

Info

ID:	88677
PubChem CID:	49956056
Reduced:	N2O2Cl3H20C26 (1)
Stoich.:	A2B2C3D20E26 (1)
Weight, g/mol:	415.055302
ΔH_f, kcal/mol:	-22.91
Dipole, Da:	1.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.279005
Charge, e:	-1

Chem-info

IUPAC name:

methyl 3-(4-benzylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;chloride

Drug info:

PubChemData

Smile

C1CC2=C(C(N(C3=CC=CC=C3N2)C(=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C(=O)C1.[Cl-]

DOS

IR

Vibrations