Geometry & MOs

Info

ID:	146858
PubChem CID:	53762218
Reduced:	SO3N4C20H24 (1)
Stoich.:	AB3C4D20E24 (1)
Weight, g/mol:	403.210721
ΔH_f, kcal/mol:	-60.54
Dipole, Da:	5.29
IP(EA), eV:	-8.44(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2R,5R)-5-[(cyclohexylamino)methyl]-2-(pyridin-4-ylcarbamoyl)cyclohexyl]oxy-2-oxoacetic acid

Drug info:

PubChemData

Smile

CC1=NC(=C(C=C1C(=O)OC)NC(=S)N2CCN(CC2)C3=CC=CC=C3)OC

DOS

IR

Vibrations