Geometry & MOs

Info

ID:	372886
PubChem CID:	131306557
Reduced:	BrNO3C10H10 (1)
Stoich.:	ABC3D10E10 (1)
Weight, g/mol:	249.04352
ΔH_f, kcal/mol:	-101.53
Dipole, Da:	3.52
IP(EA), eV:	-9.45(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-5-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isochromen-4-amine

Drug info:

PubChemData

Smile

C1[C@@H](NC(=O)CO1)C2=C(C=CC=C2Br)O

DOS

IR

Vibrations