Geometry & MOs

Info

ID:	177414
PubChem CID:	76183632
Reduced:	SO6H13C16 (1)
Stoich.:	AB6C13D16 (1)
Weight, g/mol:	380.94323
ΔH_f, kcal/mol:	-146.31
Dipole, Da:	5.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.169763
Charge, e:	-1

Chem-info

IUPAC name:

2-bromo-4-[3-(5-carboxythiophen-2-yl)-3-oxoprop-1-enyl]-6-methoxyphenolate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1[O-])OC)C=CC(=O)C2=CC=C(S2)C(=O)O

DOS

IR

Vibrations