Geometry & MOs

Info

ID:	192525
PubChem CID:	78280012
Reduced:	O2N3C18H20 (1)
Stoich.:	A2B3C18D20 (1)
Weight, g/mol:	390.061864
ΔH_f, kcal/mol:	8.65
Dipole, Da:	6.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768914
Charge, e:	0

Chem-info

IUPAC name:

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1OC)[NH2+]CC(=O)NC2=CC=CC=C2C#N

DOS

IR

Vibrations