Geometry & MOs

Info

ID:	419505
PubChem CID:	135108321
Reduced:	ON6C16H20 (1)
Stoich.:	AB6C16D20 (1)
Weight, g/mol:	375.194677
ΔH_f, kcal/mol:	63.22
Dipole, Da:	2.34
IP(EA), eV:	-8.61(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2H-indazol-3-yl)ethanone

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H]2CN(C[C@@H]2O)CC3=C4N=CC=CN4N=C3

DOS

IR

Vibrations