Geometry & MOs

Info

ID:	374445
PubChem CID:	131329597
Reduced:	BrNSO3H8C9 (1)
Stoich.:	ABCD3E8F9 (1)
Weight, g/mol:	246.037147
ΔH_f, kcal/mol:	-66.83
Dipole, Da:	2.92
IP(EA), eV:	-8.89(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-2-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanenitrile

Drug info:

PubChemData

Smile

CN1CC(=O)C2=C(SC(=C21)Br)C(=O)OC

DOS

IR

Vibrations