Geometry & MOs

Info

ID:	46493
PubChem CID:	10524715
Reduced:	BrO5C18H19 (1)
Stoich.:	AB5C18D19 (1)
Weight, g/mol:	393.99868
ΔH_f, kcal/mol:	-174.09
Dipole, Da:	4.08
IP(EA), eV:	-10.19(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-bromophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one

Drug info:

PubChemData

Smile

C[C@@]12CC(=O)C=C1[C@H](O[C@@H]([C@H]2OC(=O)C3=CC=CC=C3)CBr)OC

DOS

IR

Vibrations