Geometry & MOs

Info

ID:	439140
PubChem CID:	135228905
Reduced:	N3O4C24H25 (1)
Stoich.:	A3B4C24D25 (1)
Weight, g/mol:	398.268176
ΔH_f, kcal/mol:	-110.83
Dipole, Da:	9.51
IP(EA), eV:	-9.35(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,2-dimethyl-1-[4-[2-(6-methyl-3,4-diazabicyclo[5.5.0]dodeca-1(7),5,9,11-tetraen-2-yl)-1-nitrosoethyl]piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=NC=C(C=N1)C2=C(C=C3C(=C2)CC(N4C3=CC(=O)C(=C4)C(=O)O)C(C)(C)C)OC

DOS

IR

Vibrations