Geometry & MOs

Info

ID:	414287
PubChem CID:	135087243
Reduced:	FN3O3C19H26 (1)
Stoich.:	AB3C3D19E26 (1)
Weight, g/mol:	339.231063
ΔH_f, kcal/mol:	-111.73
Dipole, Da:	5.6
IP(EA), eV:	-9.02(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,6aS)-5-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

Drug info:

PubChemData

Smile

CCCC(CC)NC(=O)C1=C(ON=C1N(C)C)C2=CC(=C(C=C2)F)OC

DOS

IR

Vibrations