Geometry & MOs

Info

ID:	302026
PubChem CID:	123111003
Reduced:	SO6C19H28 (1)
Stoich.:	AB6C19D28 (1)
Weight, g/mol:	429.124609
ΔH_f, kcal/mol:	-252.49
Dipole, Da:	4.16
IP(EA), eV:	-8.94(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propyl 3-[[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfinylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCOC(=O)C1=CC=CC(=C1)CS(=O)C(CC)C(=O)OCCOCC

DOS

IR

Vibrations