Geometry & MOs

Info

ID:	29106
PubChem CID:	831657
Reduced:	NSO5C15H17 (1)
Stoich.:	ABC5D15E17 (1)
Weight, g/mol:	271.051444
ΔH_f, kcal/mol:	-198.71
Dipole, Da:	3.7
IP(EA), eV:	-8.93(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(S1)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)C(=O)OC

DOS

IR

Vibrations