Geometry & MOs

Info

ID:	38046
PubChem CID:	8026615
Reduced:	NSO3C20H22 (1)
Stoich.:	ABC3D20E22 (1)
Weight, g/mol:	406.138485
ΔH_f, kcal/mol:	-53.73
Dipole, Da:	5.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.973024
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-4-phenylbutan-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1OC(=O)C=C2C[NH+](C)CC3=CC=C(C=C3)SC)O

DOS

IR

Vibrations