Geometry & MOs

Info

ID:	306905
PubChem CID:	125264294
Reduced:	SO2N3C18H27 (1)
Stoich.:	AB2C3D18E27 (1)
Weight, g/mol:	349.182398
ΔH_f, kcal/mol:	-55.09
Dipole, Da:	1.94
IP(EA), eV:	-8.3(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R,3aR,7aS)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone

Drug info:

PubChemData

Smile

CN1CCN(CC1)[C@@H]2CN([C@@H]3[C@@H]2OCCC3)C(=O)CC4=CC=CS4

DOS

IR

Vibrations