Geometry & MOs

Info

ID:	192780
PubChem CID:	78311796
Reduced:	NO2C9H11 (2)
Stoich.:	AB2C9D11 (2)
Weight, g/mol:	544.235352
ΔH_f, kcal/mol:	-119.39
Dipole, Da:	2.22
IP(EA), eV:	-8.54(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-chlorophenyl)methyl]-5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-2,3a,4,5,6,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

COC1=CC2=C(C(=C1)OC)N=CC(C2=O)C(=O)N3CCCCCC3

DOS

IR

Vibrations