Geometry & MOs

Info

ID:	139110
PubChem CID:	52475081
Reduced:	N2O4C18H25 (1)
Stoich.:	A2B4C18D25 (1)
Weight, g/mol:	332.173607
ΔH_f, kcal/mol:	-75.5
Dipole, Da:	6.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.063503
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,4S)-1,7,7-trimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]bicyclo[2.2.1]heptan-2-amine

Drug info:

PubChemData

Smile

C[C@]12CC[C@H](C1(C)C)C[C@H]2[NH2+]CC3=CC4=C(C=C3[N+](=O)[O-])OCO4

DOS

IR

Vibrations