Geometry & MOs

Info

ID:	395879
PubChem CID:	135026823
Reduced:	O3N4C30H32 (1)
Stoich.:	A3B4C30D32 (1)
Weight, g/mol:	429.211293
ΔH_f, kcal/mol:	42.78
Dipole, Da:	1.48
IP(EA), eV:	-8.66(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

1-(cyclopenta-1,4-dien-1-ylmethyl)-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea

Drug info:

PubChemData

Smile

COC1=CC2=C(C=CN=C2C=C1)[C@H](C3CC4CCN3CC4C=C)NC5=C(C(=O)C5=O)NCC6C=CC=C6

DOS

IR

Vibrations