Geometry & MOs

Info

ID:	402254
PubChem CID:	135055224
Reduced:	NSO2C31H41 (1)
Stoich.:	ABC2D31E41 (1)
Weight, g/mol:	206.057909
ΔH_f, kcal/mol:	-15.76
Dipole, Da:	5.68
IP(EA), eV:	-8.44(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-methyl-3-oxo-1H-2-benzofuran-5-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@]\3(CCCCCCCCCCCC/C=C3)C(=C)C4=CC=CC=C42

DOS

IR

Vibrations