Geometry & MOs

Info

ID:	371886
PubChem CID:	131277327
Reduced:	NSO3C11H15 (1)
Stoich.:	ABC3D11E15 (1)
Weight, g/mol:	204.126263
ΔH_f, kcal/mol:	-112.18
Dipole, Da:	6.16
IP(EA), eV:	-9.38(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2S)-2-amino-4-hydroxybutan-2-yl]-2-methylbenzonitrile

Drug info:

PubChemData

Smile

CC(=O)CC1=CN2CCCCS(=O)(=O)C2=C1

DOS

IR

Vibrations