Geometry & MOs

Info

ID:	16830
PubChem CID:	477118
Reduced:	ClNF3O3H11C18 (1)
Stoich.:	ABC3D3E11F18 (1)
Weight, g/mol:	381.037955
ΔH_f, kcal/mol:	-182.51
Dipole, Da:	5.67
IP(EA), eV:	-9.25(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-4-[2-(3-methoxyphenyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F

DOS

IR

Vibrations