Geometry & MOs

Info

ID:	227447
PubChem CID:	87561775
Reduced:	ClKSN2H3O3C4 (1)
Stoich.:	ABCD2E3F3G4 (1)
Weight, g/mol:	226.120509
ΔH_f, kcal/mol:	-142.97
Dipole, Da:	8.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.865698
Charge, e:	0

Chem-info

IUPAC name:

4-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=CN=C(C(=N1)S(=O)(=O)O)Cl.[K]

DOS

IR

Vibrations