Geometry & MOs

Info

ID:	63417
PubChem CID:	26758288
Reduced:	O5N6C18H20 (1)
Stoich.:	A5B6C18D20 (1)
Weight, g/mol:	411.062198
ΔH_f, kcal/mol:	-52.46
Dipole, Da:	5.95
IP(EA), eV:	-8.88(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)NCC(=O)N2CCN(CC2)C3=NC=CC=N3)[N+](=O)[O-]

DOS

IR

Vibrations