Geometry & MOs

Info

ID:	37876
PubChem CID:	8025274
Reduced:	SN2O2C22H29 (1)
Stoich.:	AB2C2D22E29 (1)
Weight, g/mol:	388.04226
ΔH_f, kcal/mol:	-34.64
Dipole, Da:	3.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.117676
Charge, e:	0

Chem-info

IUPAC name:

(4R)-5-[2-(2-bromophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

Drug info:

PubChemData

Smile

C1CCC[NH+](CCC1)[C@H]2[C@@H](CC3=CC=CC=C23)NS(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations