Geometry & MOs

Info

ID:	132739
PubChem CID:	51411182
Reduced:	N2S2O3C20H27 (1)
Stoich.:	A2B2C3D20E27 (1)
Weight, g/mol:	169.050084
ΔH_f, kcal/mol:	-63.96
Dipole, Da:	7.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.873055
Charge, e:	-1

Chem-info

IUPAC name:

(2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate

Drug info:

PubChemData

Smile

CC[NH+](CC)C1=CC=C(C=C1)CN([C@@H]2CCS(=O)(=O)C2)C(=O)C3=CC=CS3

DOS

IR

Vibrations