Geometry & MOs

Info

ID:	139109
PubChem CID:	52474484
Reduced:	OS2F3N3H16C18 (1)
Stoich.:	AB2C3D3E16F18 (1)
Weight, g/mol:	333.181432
ΔH_f, kcal/mol:	-122.77
Dipole, Da:	5.05
IP(EA), eV:	-9.28(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C(=O)NCCC1=CC=CS1)SC2=NC(=NC3=CC=CC=C32)C(F)(F)F

DOS

IR

Vibrations