Geometry & MOs

Info

ID:	139869
PubChem CID:	52610125
Reduced:	FO2S2N3C22H29 (1)
Stoich.:	AB2C2D3E22F29 (1)
Weight, g/mol:	396.232088
ΔH_f, kcal/mol:	-90.26
Dipole, Da:	8.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.985046
Charge, e:	1

Chem-info

IUPAC name:

diethyl-[(1R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-thiophen-3-ylethyl]azanium

Drug info:

PubChemData

Smile

CC[NH+](CC)[C@H](CNC(=O)[C@H]1CS[C@@H](C(=O)N1)CC2=CC=CC=C2F)C3=CSC=C3

DOS

IR

Vibrations