Geometry & MOs

Info

ID:	414402
PubChem CID:	135087360
Reduced:	OF3N4C16H17 (1)
Stoich.:	AB3C4D16E17 (1)
Weight, g/mol:	313.10002
ΔH_f, kcal/mol:	-145.31
Dipole, Da:	4.99
IP(EA), eV:	-8.78(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC(=N1)N2C[C@H]([C@@H](C2)O)CC3=NC=CN=C3)C(F)(F)F

DOS

IR

Vibrations