Geometry & MOs

Info

ID:	317644
PubChem CID:	126644736
Reduced:	O4N5C21H23 (1)
Stoich.:	A4B5C21D23 (1)
Weight, g/mol:	488.153462
ΔH_f, kcal/mol:	-71.55
Dipole, Da:	8.01
IP(EA), eV:	-9.0(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-3-yl]phenyl]azetidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CN1C=C(C=N1)C2=CC(=C(N=C2)N)C(=O)N(C)C(COCC3=CC=CC=C3)C(=O)O

DOS

IR

Vibrations