Geometry & MOs

Info

ID:	7139
PubChem CID:	71350
Reduced:	SN2O3C23H28 (1)
Stoich.:	AB2C3D23E28 (1)
Weight, g/mol:	412.182064
ΔH_f, kcal/mol:	-90.19
Dipole, Da:	3.13
IP(EA), eV:	-9.03(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCC(CC)(CC(=O)NC1=CC=CC(=C1)C=CC2=NC(=CS2)C3CCC3)C(=O)O

DOS

IR

Vibrations