Geometry & MOs

Info

ID:	245403
PubChem CID:	99444390
Reduced:	N2O3F4H20C21 (1)
Stoich.:	A2B3C4D20E21 (1)
Weight, g/mol:	461.156241
ΔH_f, kcal/mol:	-280.87
Dipole, Da:	3.2
IP(EA), eV:	-9.5(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-methyl-4-[2-oxo-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)C(F)(F)F)OC3=CC=C(C=C3)F

DOS

IR

Vibrations