Geometry & MOs

Info

ID:	229214
PubChem CID:	87567200
Reduced:	O7C10H20 (1)
Stoich.:	A7B10C20 (1)
Weight, g/mol:	579.255563
ΔH_f, kcal/mol:	-340.33
Dipole, Da:	5.39
IP(EA), eV:	-10.78(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanyl-1-tritylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate

Drug info:

PubChemData

Smile

CCOC(CC(=O)O)C(=O)O.C(CCO)CO

DOS

IR

Vibrations