Geometry & MOs

Info

ID:	388509
PubChem CID:	134989352
Reduced:	SO2C12H12 (1)
Stoich.:	AB2C12D12 (1)
Weight, g/mol:	179.094629
ΔH_f, kcal/mol:	-46.63
Dipole, Da:	5.94
IP(EA), eV:	-9.25(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5,7-dimethyl-4H-azepine-2-carboxylate

Drug info:

PubChemData

Smile

CCCSC1=CC(=O)C2=CC=CC=C2O1

DOS

IR

Vibrations