Geometry & MOs

Info

ID:	290440
PubChem CID:	104514922
Reduced:	FNOH4C6 (2)
Stoich.:	ABCD4E6 (2)
Weight, g/mol:	317.129694
ΔH_f, kcal/mol:	-89.19
Dipole, Da:	3.71
IP(EA), eV:	-9.82(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1,1-dioxothiane-2-carbonyl)amino]cycloheptane-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=NC=CN=C1C(=O)C2=C(C=CC(=C2)F)F

DOS

IR

Vibrations