Geometry & MOs

Info

ID:	399053
PubChem CID:	135037347
Reduced:	NPO2C15H17 (1)
Stoich.:	ABC2D15E17 (1)
Weight, g/mol:	217.998201
ΔH_f, kcal/mol:	-55.59
Dipole, Da:	5.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.835056
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2Z)-2-chloro-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate

Drug info:

PubChemData

Smile

C[C@H]1[C@H](O[P@@](=O)(N1C)C2=C[CH-]C=C2)C3=CC=CC=C3

DOS

IR

Vibrations