Geometry & MOs

Info

ID:	27810
PubChem CID:	823691
Reduced:	N4O5C9H12 (1)
Stoich.:	A4B5C9D12 (1)
Weight, g/mol:	292.206325
ΔH_f, kcal/mol:	-17.13
Dipole, Da:	3.28
IP(EA), eV:	-9.88(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(azepan-1-yl)-6-fluoropyrimidin-4-yl]azepane

Drug info:

PubChemData

Smile

CC(=NO)C[C@]1(C(=NO)CCC2=[N+](ON=C21)[O-])O

DOS

IR

Vibrations