Geometry & MOs

Info

ID:	416325
PubChem CID:	135089338
Reduced:	SO4N7C32H41 (1)
Stoich.:	AB4C7D32E41 (1)
Weight, g/mol:	358.180504
ΔH_f, kcal/mol:	-113.78
Dipole, Da:	5.29
IP(EA), eV:	-9.05(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-fluorophenyl)ethyl]-2-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=NN2CC(=O)N1)C)CC3=CC=CC=C3)C(=O)C4=CSC5=C4CCCC5)C(C)C

DOS

IR

Vibrations