Geometry & MOs

Info

ID:	426248
PubChem CID:	135142933
Reduced:	ON3C10H12 (2)
Stoich.:	AB3C10D12 (2)
Weight, g/mol:	402.191657
ΔH_f, kcal/mol:	-18.86
Dipole, Da:	3.42
IP(EA), eV:	-8.98(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-1H-pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1CC(CCC1CC#N)N2C(=NC3=CN=C4C(=C32)C=CN4)CC(=O)NCCO

DOS

IR

Vibrations