Geometry & MOs

Info

ID:	139864
PubChem CID:	52609941
Reduced:	OSN6C26H35 (1)
Stoich.:	ABC6D26E35 (1)
Weight, g/mol:	450.168523
ΔH_f, kcal/mol:	63.33
Dipole, Da:	5.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752468
Charge, e:	1

Chem-info

IUPAC name:

diethyl-[(1S)-2-[[(3R,6R)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carbonyl]amino]-1-thiophen-3-ylethyl]azanium

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CSC3=NN=CN3C4=CC=C(C=C4)C(C)C

DOS

IR

Vibrations