Geometry & MOs

Info

ID:	134624
PubChem CID:	51728831
Reduced:	OSN3C17H24 (1)
Stoich.:	ABC3D17E24 (1)
Weight, g/mol:	410.198777
ΔH_f, kcal/mol:	6.13
Dipole, Da:	5.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.984367
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

Drug info:

PubChemData

Smile

CC[NH+](CC)[C@H](CNC(=O)C1=CC=CC(=N1)C)C2=CSC=C2

DOS

IR

Vibrations