Geometry & MOs

Info

ID:	373154
PubChem CID:	131310818
Reduced:	ClSO5C9H9 (1)
Stoich.:	ABC5D9E9 (1)
Weight, g/mol:	196.081205
ΔH_f, kcal/mol:	-194.2
Dipole, Da:	5.74
IP(EA), eV:	-10.52(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1S)-1-aminoethyl]-2-(difluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC(=C(C=C1)[C@H](C(=O)O)O)Cl

DOS

IR

Vibrations