Geometry & MOs

Info

ID:	209848
PubChem CID:	80731254
Reduced:	S2O4C13H18 (1)
Stoich.:	A2B4C13D18 (1)
Weight, g/mol:	253.11365
ΔH_f, kcal/mol:	-169.47
Dipole, Da:	8.12
IP(EA), eV:	-9.51(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-ylmethyl)-5-methylthiophene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(S1)C(=O)O)CS(=O)(=O)CC2CCCC2

DOS

IR

Vibrations