Geometry & MOs

Info

ID:	445721
PubChem CID:	135269088
Reduced:	BrClF3N4O5C21H23 (1)
Stoich.:	ABC3D4E5F21G23 (1)
Weight, g/mol:	599.04343
ΔH_f, kcal/mol:	-324.58
Dipole, Da:	4.76
IP(EA), eV:	-9.4(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione

Drug info:

PubChemData

Smile

CCCC(N1C2=C(N=C1OC3=CC(=CC=C3)OC(F)(F)F)N(C(=O)N(C2=O)CCOCCBr)C)Cl

DOS

IR

Vibrations