Geometry & MOs

Info

ID:	184638
PubChem CID:	77186821
Reduced:	SN2O3C11H20 (1)
Stoich.:	AB2C3D11E20 (1)
Weight, g/mol:	427.294725
ΔH_f, kcal/mol:	-155.44
Dipole, Da:	1.15
IP(EA), eV:	-9.17(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C(=O)C1NCCS1)NC(=O)OC(C)(C)C

DOS

IR

Vibrations