Geometry & MOs

Info

ID:	217828
PubChem CID:	85088443
Reduced:	O3N6C20H28 (1)
Stoich.:	A3B6C20D28 (1)
Weight, g/mol:	402.27701
ΔH_f, kcal/mol:	-94.37
Dipole, Da:	6.83
IP(EA), eV:	-8.68(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-but-3-ynyl-3a,6-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]

Drug info:

PubChemData

Smile

CCCCN1C2=NC(=NC(=O)C2=C3CCCCN3C1=O)C(=O)N4CCN(CC4)C

DOS

IR

Vibrations