Geometry & MOs

Info

ID:	299899
PubChem CID:	117868545
Reduced:	N3H16C21 (2)
Stoich.:	A3B16C21 (2)
Weight, g/mol:	200.141244
ΔH_f, kcal/mol:	246.92
Dipole, Da:	3.05
IP(EA), eV:	-9.07(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,5R,7aS)-5-(methoxymethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=C(C=CC=N2)C3=CC4=NC=CN=C4C=C3.C1CC1C2=CC=CC(=C2)C3=C(C=CC=N3)C4=CC5=NC=CN=C5C=C4

DOS

IR

Vibrations