Geometry & MOs

Info

ID:	215932
PubChem CID:	85085460
Reduced:	NSO2C9H11 (1)
Stoich.:	ABC2D9E11 (1)
Weight, g/mol:	197.141579
ΔH_f, kcal/mol:	-48.43
Dipole, Da:	6.44
IP(EA), eV:	-10.38(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one

Drug info:

PubChemData

Smile

CC(=CS(=O)(=O)C)C1=CC=CC=N1

DOS

IR

Vibrations