Geometry & MOs

Info

ID:	173223
PubChem CID:	75611610
Reduced:	Br2N3O3H13C20 (1)
Stoich.:	A2B3C3D13E20 (1)
Weight, g/mol:	404.057116
ΔH_f, kcal/mol:	16.73
Dipole, Da:	7.81
IP(EA), eV:	-9.35(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7,8-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,5-benzodiazepin-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2Br)Br)C=NNC(=O)C3=CN=CC=C3

DOS

IR

Vibrations