Geometry & MOs

Info

ID:	324965
PubChem CID:	126678962
Reduced:	ON6C12H12 (1)
Stoich.:	AB6C12D12 (1)
Weight, g/mol:	321.103731
ΔH_f, kcal/mol:	77.94
Dipole, Da:	3.03
IP(EA), eV:	-9.06(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(difluoromethoxy)-2-[(2,3,6-triaminopyridin-4-yl)oxymethyl]benzonitrile

Drug info:

PubChemData

Smile

COC1=CC=CC(=N1)CC2=CC(=NC3=NNN=C23)N

DOS

IR

Vibrations