Geometry & MOs

Info

ID:	403764
PubChem CID:	135061776
Reduced:	NSO4C15H21 (1)
Stoich.:	ABC4D15E21 (1)
Weight, g/mol:	311.119129
ΔH_f, kcal/mol:	-163.63
Dipole, Da:	5.92
IP(EA), eV:	-9.59(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(benzenesulfonyl)azepane-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCN(C[C@@H]1C)S(=O)(=O)C2=CC=CC=C2

DOS

IR

Vibrations