Geometry & MOs

Info

ID:	301982
PubChem CID:	123106811
Reduced:	NSO6C20H21 (1)
Stoich.:	ABC6D20E21 (1)
Weight, g/mol:	415.108959
ΔH_f, kcal/mol:	-211.12
Dipole, Da:	6.19
IP(EA), eV:	-9.27(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfinylmethyl]benzoic acid

Drug info:

PubChemData

Smile

CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)CS(=O)CC2=CC=C(C=C2)C(=O)O

DOS

IR

Vibrations