Geometry & MOs

Info

ID:	449231
PubChem CID:	135297026
Reduced:	NC6H12 (2)
Stoich.:	AB6C12 (2)
Weight, g/mol:	445.23116
ΔH_f, kcal/mol:	-28.91
Dipole, Da:	1.32
IP(EA), eV:	-8.21(2.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,6aR)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

Drug info:

PubChemData

Smile

CC(C)N1CC[C@]2([C@@]1(CN(C2)C)C)C

DOS

IR

Vibrations