Geometry & MOs

Info

ID:	166230
PubChem CID:	74653541
Reduced:	NS2O5H17C20 (1)
Stoich.:	AB2C5D17E20 (1)
Weight, g/mol:	404.092974
ΔH_f, kcal/mol:	-104.11
Dipole, Da:	4.53
IP(EA), eV:	-8.95(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 3-(methylsulfonylmethyl)benzoate

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC=CS2)C(=O)OC3=C(C=C(C=C3)C=CC(=O)OC)OC

DOS

IR

Vibrations