Geometry & MOs

Info

ID:	373395
PubChem CID:	131314590
Reduced:	BrSO3H9C11 (1)
Stoich.:	ABC3D9E11 (1)
Weight, g/mol:	212.076119
ΔH_f, kcal/mol:	-88.93
Dipole, Da:	2.83
IP(EA), eV:	-9.1(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(1S)-1-amino-2-hydroxyethyl]-2-(difluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

COC(=O)C1=CC2=CC(=C(C=C2S1)CO)Br

DOS

IR

Vibrations