Geometry & MOs

Info

ID:	395880
PubChem CID:	135026824
Reduced:	SN4C26H29 (1)
Stoich.:	AB4C26D29 (1)
Weight, g/mol:	430.219118
ΔH_f, kcal/mol:	124.79
Dipole, Da:	5.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.887886
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CC1CN2CCC1CC2[C@H](C3=CC=NC4=CC=CC=C34)NC(=S)NCC5=C[CH-]C=C5

DOS

IR

Vibrations