Geometry & MOs

Info

ID:	398860
PubChem CID:	135035870
Reduced:	N2O2H20C23 (1)
Stoich.:	A2B2C20D23 (1)
Weight, g/mol:	256.040545
ΔH_f, kcal/mol:	36.15
Dipole, Da:	4.18
IP(EA), eV:	-8.68(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3,4-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene-6-carboxylate

Drug info:

PubChemData

Smile

CC(=O)C[C@@H](C1=CC=CO1)C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations