Geometry & MOs

Info

ID:	195302
PubChem CID:	78671010
Reduced:	SN2O5C18H27 (1)
Stoich.:	AB2C5D18E27 (1)
Weight, g/mol:	382.156243
ΔH_f, kcal/mol:	-162.99
Dipole, Da:	5.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.226495
Charge, e:	0

Chem-info

IUPAC name:

[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C(=O)C3CCS(=O)(=O)C3)OC

DOS

IR

Vibrations