Geometry & MOs

Info

ID:	192115
PubChem CID:	78230016
Reduced:	N2O5C22H32 (1)
Stoich.:	A2B5C22D32 (1)
Weight, g/mol:	499.17348
ΔH_f, kcal/mol:	-206.43
Dipole, Da:	6.38
IP(EA), eV:	-8.61(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN(CC1CC2CCC(CC2NC1=O)OC)C(=O)C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations