Geometry & MOs

Info

ID:	183101
PubChem CID:	76979648
Reduced:	SN2O2C10H20 (1)
Stoich.:	AB2C2D10E20 (1)
Weight, g/mol:	339.04701
ΔH_f, kcal/mol:	-96.43
Dipole, Da:	1.28
IP(EA), eV:	-8.76(0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CSCCC(C(=O)N1CCCOCC1)N

DOS

IR

Vibrations