Geometry & MOs

Info

ID:	412994
PubChem CID:	135085938
Reduced:	O5C9H12 (1)
Stoich.:	A5B9C12 (1)
Weight, g/mol:	218.13068
ΔH_f, kcal/mol:	-180.65
Dipole, Da:	3.86
IP(EA), eV:	-10.43(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1S,2R,3S,4R)-3-but-3-ynylbicyclo[2.2.1]hept-5-ene-2-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1(C[C@@H]2[C@H](C1)O2)C(=O)OC

DOS

IR

Vibrations