Geometry & MOs

Info

ID:	141685
PubChem CID:	52916721
Reduced:	NO4C11H17 (1)
Stoich.:	AB4C11D17 (1)
Weight, g/mol:	524.141567
ΔH_f, kcal/mol:	-149.79
Dipole, Da:	3.56
IP(EA), eV:	-9.61(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1(O[C@@H]2CC(C[C@@H]2O1)/C=C/C(=O)NO)C

DOS

IR

Vibrations