Geometry & MOs

Info

ID:	419208
PubChem CID:	135107745
Reduced:	OCl2N4C17H22 (1)
Stoich.:	AB2C4D17E22 (1)
Weight, g/mol:	281.159121
ΔH_f, kcal/mol:	-22.99
Dipole, Da:	6.49
IP(EA), eV:	-9.02(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(N=CN1)CN(CCN(C)C)C(=O)CC2=CC(=C(C=C2)Cl)Cl

DOS

IR

Vibrations