Geometry & MOs

Info

ID:	52829
PubChem CID:	14709030
Reduced:	SN2O5H18C21 (1)
Stoich.:	AB2C5D18E21 (1)
Weight, g/mol:	224.050715
ΔH_f, kcal/mol:	-74.24
Dipole, Da:	6.6
IP(EA), eV:	-8.86(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=C2C(=C3N1C=C(C=C3C)C)C(=O)C(S2)C4=CC=CC=C4[N+](=O)[O-]

DOS

IR

Vibrations