Geometry & MOs

Info

ID:	161278
PubChem CID:	57391232
Reduced:	ClSO3N4C29H40 (1)
Stoich.:	ABC3D4E29F40 (1)
Weight, g/mol:	374.100168
ΔH_f, kcal/mol:	-94.4
Dipole, Da:	4.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.964981
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-2-[(2,3-dihydroxy-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one

Drug info:

PubChemData

Smile

CN1C(=CC=C1S(=O)(=O)C)C[N+](C)(C)CCCCCCC(=O)N2CC(C3=C2C=C(C4=CC=CC=C43)N)CCl

DOS

IR

Vibrations