Geometry & MOs

Info

ID:	271734
PubChem CID:	103690066
Reduced:	NSO6C16H21 (1)
Stoich.:	ABC6D16E21 (1)
Weight, g/mol:	321.157623
ΔH_f, kcal/mol:	-241.91
Dipole, Da:	3.97
IP(EA), eV:	-9.7(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[ethyl(phenylmethoxycarbonyl)amino]oxepane-4-carboxylic acid

Drug info:

PubChemData

Smile

CN(C(=O)OCC1=CC=CC=C1)C2(CCCC2S(=O)(=O)C)C(=O)O

DOS

IR

Vibrations