Geometry & MOs

Info

ID:	68082
PubChem CID:	46507724
Reduced:	ON6C13H14 (1)
Stoich.:	AB6C13D14 (1)
Weight, g/mol:	417.162332
ΔH_f, kcal/mol:	111.9
Dipole, Da:	12.89
IP(EA), eV:	-7.82(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-ethylphenyl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=N/C(=C/3\C(=NN=C3NC)N)/ON2

DOS

IR

Vibrations