Geometry & MOs

Info

ID:	408627
PubChem CID:	135081395
Reduced:	NO6C10H13 (1)
Stoich.:	AB6C10D13 (1)
Weight, g/mol:	220.236231
ΔH_f, kcal/mol:	-210.78
Dipole, Da:	1.09
IP(EA), eV:	-10.47(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@@H]3[C@@H](/C(=[N+](/C)\[O-])/C(=O)O3)O[C@@H]2O1)C

DOS

IR

Vibrations