Geometry & MOs

Info

ID:	225852
PubChem CID:	87235750
Reduced:	S3N5O6C20H23 (1)
Stoich.:	A3B5C6D20E23 (1)
Weight, g/mol:	385.188923
ΔH_f, kcal/mol:	-161.23
Dipole, Da:	3.19
IP(EA), eV:	-8.85(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(E)-4-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]but-2-enoxy]acetate

Drug info:

PubChemData

Smile

CS(=O)(=O)NCC1=CSC2=C1S(N/C(=C\3/C(=O)C4=CC=CC=C4N(C3=O)NCC5CC5)/N2)(O)O

DOS

IR

Vibrations