Geometry & MOs

Info

ID:	296957
PubChem CID:	117602723
Reduced:	O3C22H26 (1)
Stoich.:	A3B22C26 (1)
Weight, g/mol:	446.0675
ΔH_f, kcal/mol:	-112.03
Dipole, Da:	2.47
IP(EA), eV:	-9.08(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-bromo-3-fluorophenyl)methylamino]-N-(oxan-2-yloxy)thiane-4-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C1(CCOCC1)CCC2=CC=C(C=C2)C3=CC=CC=C3

DOS

IR

Vibrations