Geometry & MOs

Info

ID:	315798
PubChem CID:	126628800
Reduced:	Cl3N6O6C32H39 (1)
Stoich.:	A3B6C6D32E39 (1)
Weight, g/mol:	327.147058
ΔH_f, kcal/mol:	-214.89
Dipole, Da:	3.46
IP(EA), eV:	-9.45(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoic acid

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C=CC(=C2)/C=C/C(C)(C#N)C(=O)NC(C(C)C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H](N3)C(=O)OCC(Cl)(Cl)Cl)C=C1)O

DOS

IR

Vibrations