Geometry & MOs

Info

ID:	385600
PubChem CID:	134979521
Reduced:	NSO4C23H35 (1)
Stoich.:	ABC4D23E35 (1)
Weight, g/mol:	180.11503
ΔH_f, kcal/mol:	-167.9
Dipole, Da:	7.21
IP(EA), eV:	-9.68(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,3aR,7aS)-5-ethyl-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NCCC(=C)C/C=C/CCCCCCCC(=O)OC

DOS

IR

Vibrations