Geometry & MOs

Info

ID:	229304
PubChem CID:	87567369
Reduced:	SN6O6C22H24 (1)
Stoich.:	AB6C6D22E24 (1)
Weight, g/mol:	579.255563
ΔH_f, kcal/mol:	-56.15
Dipole, Da:	5.01
IP(EA), eV:	-9.85(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC=C(C=C1)NN2CC(=C(N=C2)OC3CCCCN3C4=C(C=NC=C4)C=O)[N+](=O)[O-]

DOS

IR

Vibrations