Geometry & MOs

Info

ID:	134325
PubChem CID:	51680765
Reduced:	BrN2O4C21H23 (1)
Stoich.:	AB2C4D21E23 (1)
Weight, g/mol:	382.062343
ΔH_f, kcal/mol:	-106.57
Dipole, Da:	4.49
IP(EA), eV:	-8.48(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

4-[[2-methoxy-6-[(E)-(5-oxido-2-sulfanylideneimidazol-4-ylidene)methyl]phenoxy]methyl]benzoate

Drug info:

PubChemData

Smile

C[C@@H](C[C@@H]1CN(C2=C1C=C(C=C2)Br)CC(=O)OC)NC(=O)/C=C\C3=CC=CO3

DOS

IR

Vibrations