Geometry & MOs

Info

ID:	127927
PubChem CID:	51023213
Reduced:	N2O5H28C30 (1)
Stoich.:	A2B5C28D30 (1)
Weight, g/mol:	206.13068
ΔH_f, kcal/mol:	-78.14
Dipole, Da:	5.88
IP(EA), eV:	-9.38(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2E)-2-[(1R,4S)-2-bicyclo[2.2.1]hept-5-enylidene]acetate

Drug info:

PubChemData

Smile

COCC1=CN2[C@@H]3C[C@@H]([C@@H](O3)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)OC2=NC1=O

DOS

IR

Vibrations