Geometry & MOs

Info

ID:	272627
PubChem CID:	103750337
Reduced:	BrFNO2H11C16 (1)
Stoich.:	ABCD2E11F16 (1)
Weight, g/mol:	279.085521
ΔH_f, kcal/mol:	-45.33
Dipole, Da:	2.23
IP(EA), eV:	-9.83(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(3S)-3-hydroxypyrrolidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

CC(=O)C1=C(C=C(C=C1)Br)OCC2=C(C=C(C=C2)C#N)F

DOS

IR

Vibrations