Geometry & MOs

Info

ID:	26651
PubChem CID:	794458
Reduced:	ClN2O2H17C18 (1)
Stoich.:	AB2C2D17E18 (1)
Weight, g/mol:	294.067428
ΔH_f, kcal/mol:	-49.63
Dipole, Da:	4.72
IP(EA), eV:	-9.09(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)N[C@H]2CC(=O)N(C2=O)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations