Geometry & MOs

Info

ID:	146390
PubChem CID:	53680929
Reduced:	NO6C16H17 (1)
Stoich.:	AB6C16D17 (1)
Weight, g/mol:	230.072513
ΔH_f, kcal/mol:	-226.54
Dipole, Da:	4.91
IP(EA), eV:	-8.62(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(3-cyanopropanoylamino)-4-methylsulfanylbutanoic acid

Drug info:

PubChemData

Smile

CCOC(=C1C(=O)C2=C3C(=CC(=C2)OC)OCC(N3C1=O)C)O

DOS

IR

Vibrations