Geometry & MOs

Info

ID:	139870
PubChem CID:	52610175
Reduced:	SN3O3C20H34 (1)
Stoich.:	AB3C3D20E34 (1)
Weight, g/mol:	447.20142
ΔH_f, kcal/mol:	-128.94
Dipole, Da:	3.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755622
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-1-[[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

Drug info:

PubChemData

Smile

CC[NH+](CC)[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C2=CSC=C2

DOS

IR

Vibrations