Geometry & MOs

Info

ID:	426216
PubChem CID:	135142691
Reduced:	OSN6C24H26 (1)
Stoich.:	ABC6D24E26 (1)
Weight, g/mol:	437.196408
ΔH_f, kcal/mol:	90.57
Dipole, Da:	5.7
IP(EA), eV:	-8.74(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(4-cyanophenyl)acetamide

Drug info:

PubChemData

Smile

CS(=NCC1=NC2=CN=C3C(=C2N1C4CCC(CC4)CC#N)C=CN3)(=O)C5=CC=CC=C5

DOS

IR

Vibrations