Geometry & MOs

Info

ID:	229215
PubChem CID:	87567201
Reduced:	SN3O3C35H37 (1)
Stoich.:	AB3C3D35E37 (1)
Weight, g/mol:	579.255563
ΔH_f, kcal/mol:	-1.41
Dipole, Da:	2.56
IP(EA), eV:	-8.64(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)CCN1C=CC(=N1)/C=C/2\CN(CC[C@H]2SC(=O)C)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations