Geometry & MOs

Info

ID:	317359
PubChem CID:	126636809
Reduced:	O2C7N7H13 (1)
Stoich.:	A2B7C7D13 (1)
Weight, g/mol:	478.228615
ΔH_f, kcal/mol:	41.6
Dipole, Da:	7.12
IP(EA), eV:	-8.33(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluorobenzoyl]cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

C1=C(NNN1CCN=[N+]=[N-])C[C@@H](C(=O)O)N

DOS

IR

Vibrations