Geometry & MOs

Info

ID:	213838
PubChem CID:	81065183
Reduced:	SN3O3C13H17 (1)
Stoich.:	AB3C3D13E17 (1)
Weight, g/mol:	281.108565
ΔH_f, kcal/mol:	-85.39
Dipole, Da:	2.17
IP(EA), eV:	-8.8(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C=C(S2)C(=O)NCC(C)CC(=O)O)C

DOS

IR

Vibrations