Geometry & MOs

Info

ID:	403163
PubChem CID:	135059025
Reduced:	BClF3C8H14 (1)
Stoich.:	ABC3D8E14 (1)
Weight, g/mol:	325.079766
ΔH_f, kcal/mol:	-265.5
Dipole, Da:	3.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816631
Charge, e:	0

Chem-info

IUPAC name:

acetyl 2-(2-formyl-6-methoxy-4-nitrophenoxy)butanoate

Drug info:

PubChemData

Smile

[B-](/C=C(/CCCCCC)\Cl)(F)(F)F

DOS

IR

Vibrations