Geometry & MOs

Info

ID:	308110
PubChem CID:	125317000
Reduced:	N2C17H17 (1)
Stoich.:	A2B17C17 (1)
Weight, g/mol:	375.240959
ΔH_f, kcal/mol:	86.67
Dipole, Da:	1.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.233320
Charge, e:	0

Chem-info

IUPAC name:

(3S,3aR,4aR,8aR,9aS)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

Drug info:

PubChemData

Smile

CC1=CC2=C(CC(=N2)C3=C[N+](=CC=C3)CC=C)C=C1

DOS

IR

Vibrations