Geometry & MOs

Info

ID:	184641
PubChem CID:	77186824
Reduced:	O3N4C28H36 (1)
Stoich.:	A3B4C28D36 (1)
Weight, g/mol:	428.242356
ΔH_f, kcal/mol:	-64.35
Dipole, Da:	4.54
IP(EA), eV:	-8.47(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-butyl-N-methyl-6-oxo-N-[4-(3-oxomorpholin-4-yl)phenyl]-1,2,3,3a,4,5,7,7a-octahydroindazole-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CC2C3CC(C(=O)CC3NN2)C(=O)N(C)C4=CC=CC(=C4)CN5CCOCC5

DOS

IR

Vibrations