Geometry & MOs

Info

ID:	137977
PubChem CID:	52293991
Reduced:	SO3N4C23H29 (1)
Stoich.:	AB3C4D23E29 (1)
Weight, g/mol:	447.236936
ΔH_f, kcal/mol:	-41.98
Dipole, Da:	8.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.007012
Charge, e:	0

Chem-info

IUPAC name:

methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(3R)-1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]propanoate

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)CC2=CC=C(C=C2)CNS(=O)(=O)CCN3C4=CC=CC=C4N=CC3=O

DOS

IR

Vibrations