Geometry & MOs

Info

ID:	333924
PubChem CID:	127252476
Reduced:	SN2O2C16H24 (1)
Stoich.:	AB2C2D16E24 (1)
Weight, g/mol:	338.210661
ΔH_f, kcal/mol:	-65.95
Dipole, Da:	6.05
IP(EA), eV:	-8.6(0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R,3aS,8aS)-1-methyl-3-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2-methylpyrazol-3-yl)methanone

Drug info:

PubChemData

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CN1C[C@H]([C@H]2[C@@H]1CCCCN2S(=O)(=O)C)C3=CC=CC=C3

DOS

IR

Vibrations