Geometry & MOs

Info

ID:	139867
PubChem CID:	52610123
Reduced:	FO2S2N3C22H29 (1)
Stoich.:	AB2C2D3E22F29 (1)
Weight, g/mol:	449.160698
ΔH_f, kcal/mol:	-83.9
Dipole, Da:	5.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.981795
Charge, e:	0

Chem-info

IUPAC name:

(3S,6R)-N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

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