Geometry & MOs

Info

ID:	375201
PubChem CID:	131472839
Reduced:	BrSO2H9C11 (1)
Stoich.:	ABC2D9E11 (1)
Weight, g/mol:	284.01604
ΔH_f, kcal/mol:	-49.97
Dipole, Da:	2.78
IP(EA), eV:	-8.97(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-2-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanenitrile

Drug info:

PubChemData

Smile

COC(=O)CC1=CC2=C(S1)C=CC(=C2)Br

DOS

IR

Vibrations