Geometry & MOs

Info

ID:	159830
PubChem CID:	57288797
Reduced:	O3C13H18 (1)
Stoich.:	A3B13C18 (1)
Weight, g/mol:	444.208279
ΔH_f, kcal/mol:	-138.08
Dipole, Da:	0.74
IP(EA), eV:	-9.56(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(1R,2R,3R,4S)-3-[[(4-anilino-4-sulfanylidenebutanoyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

Drug info:

PubChemData

Smile

CCOC(=O)CCC(CC1=CC=CC=C1)O

DOS

IR

Vibrations