Geometry & MOs

Info

ID:	217585
PubChem CID:	85088060
Reduced:	NO4C23H25 (1)
Stoich.:	AB4C23D25 (1)
Weight, g/mol:	387.231063
ΔH_f, kcal/mol:	-109.83
Dipole, Da:	2.86
IP(EA), eV:	-8.7(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[6-[4-(2-phenylethynyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]butanamide

Drug info:

PubChemData

Smile

C1C2C(CC(C1OCC3=CC=CC=C3)O)N4CC2C5=CC6=C(C=C5C4)OCO6

DOS

IR

Vibrations