Geometry & MOs

Info

ID:	45426
PubChem CID:	10513157
Reduced:	ClOC13H13 (1)
Stoich.:	ABC13D13 (1)
Weight, g/mol:	221.105193
ΔH_f, kcal/mol:	-22.48
Dipole, Da:	4.59
IP(EA), eV:	-9.56(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (E)-3-[(1S,6S,7S)-3-methyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate

Drug info:

PubChemData

Smile

C/C=C/CC1CC2=C(C1=O)C=C(C=C2)Cl

DOS

IR

Vibrations