Geometry & MOs

Info

ID:	231175
PubChem CID:	87572863
Reduced:	ON2Cl3C17H21 (1)
Stoich.:	AB2C3D17E21 (1)
Weight, g/mol:	397.100896
ΔH_f, kcal/mol:	-52.31
Dipole, Da:	5.84
IP(EA), eV:	-9.16(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-dimethoxybenzoic acid;6-(hydroxymethoxy)-1-nitrocyclohexa-2,4-diene-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(N=CC(=C2)OCC3(CC3)CN)Cl.Cl.Cl

DOS

IR

Vibrations