Geometry & MOs

Info

ID:	390962
PubChem CID:	135001848
Reduced:	SN3O7C47H49 (1)
Stoich.:	AB3C7D47E49 (1)
Weight, g/mol:	236.104859
ΔH_f, kcal/mol:	-201.65
Dipole, Da:	5.21
IP(EA), eV:	-8.94(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate

Drug info:

PubChemData

Smile

C[C@H](C(C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H](CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)O

DOS

IR

Vibrations