Geometry & MOs

Info

ID:	172916
PubChem CID:	75572337
Reduced:	BrS2N3O4H8C17 (1)
Stoich.:	AB2C3D4E8F17 (1)
Weight, g/mol:	271.120843
ΔH_f, kcal/mol:	24.34
Dipole, Da:	8.89
IP(EA), eV:	-9.43(-2.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-5-hydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-3-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N2C(=O)C(=C3C4=C(C=CC(=C4)Br)NC3=O)SC2=S)[N+](=O)[O-]

DOS

IR

Vibrations