Geometry & MOs

Info

ID:	165864
PubChem CID:	74606682
Reduced:	O3N5H16C22 (1)
Stoich.:	A3B5C16D22 (1)
Weight, g/mol:	419.103669
ΔH_f, kcal/mol:	91.01
Dipole, Da:	5.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.650048
Charge, e:	0

Chem-info

IUPAC name:

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)[O-])C=NNC(=O)COC3=CC=CC=C3C#N

DOS

IR

Vibrations