Geometry & MOs

Info

ID:	39055
PubChem CID:	8138707
Reduced:	S2N3O3C16H17 (1)
Stoich.:	A2B3C3D16E17 (1)
Weight, g/mol:	351.207253
ΔH_f, kcal/mol:	-44.61
Dipole, Da:	2.67
IP(EA), eV:	-8.84(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-(2,5-dimethylphenyl)methanone

Drug info:

PubChemData

Smile

C1CSC(S1)C2=CC=C(C=C2)OCC(=O)NNC(=O)C3=CC=CN3

DOS

IR

Vibrations