Geometry & MOs

Info

ID:	374563
PubChem CID:	131331565
Reduced:	BrSO3H7C11 (1)
Stoich.:	ABC3D7E11 (1)
Weight, g/mol:	235.062027
ΔH_f, kcal/mol:	-72.04
Dipole, Da:	6.88
IP(EA), eV:	-9.5(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-6-fluoro-5-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine

Drug info:

PubChemData

Smile

C1=CC(=C2C(=C1)SC(=C2Br)CC(=O)O)C=O

DOS

IR

Vibrations