Geometry & MOs

Info

ID:	394785
PubChem CID:	135023809
Reduced:	ClO4C16H16 (1)
Stoich.:	AB4C16D16 (1)
Weight, g/mol:	308.081537
ΔH_f, kcal/mol:	-114.52
Dipole, Da:	3.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.906207
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-2-(2-chloroacetyl)-5-hydroxy-3-methylidene-5-phenylpent-4-enoate

Drug info:

PubChemData

Smile

CCOC(=O)C(C(=C)/C=C(\C1=CC=CC=C1)/[O-])C(=O)CCl

DOS

IR

Vibrations