Geometry & MOs

Info

ID:	213628
PubChem CID:	81064425
Reduced:	NSO3C13H17 (1)
Stoich.:	ABC3D13E17 (1)
Weight, g/mol:	245.105193
ΔH_f, kcal/mol:	-120.92
Dipole, Da:	3.07
IP(EA), eV:	-8.7(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-(3-phenylprop-2-ynoylamino)butanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)C1=CC=C(C=C1)SC

DOS

IR

Vibrations