Geometry & MOs

Info

ID:	40334
PubChem CID:	8143953
Reduced:	O2N4C17H23 (1)
Stoich.:	A2B4C17D23 (1)
Weight, g/mol:	314.174276
ΔH_f, kcal/mol:	31.92
Dipole, Da:	11.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.914781
Charge, e:	0

Chem-info

IUPAC name:

(4aS,8aR)-2-[(6-nitro-1H-benzimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

Drug info:

PubChemData

Smile

C1CC[C@H]2C[NH+](CC[C@@H]2C1)CC3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations