Geometry & MOs

Info

ID:	62629
PubChem CID:	26728629
Reduced:	ClO4N6H13C20 (1)
Stoich.:	AB4C6D13E20 (1)
Weight, g/mol:	407.007576
ΔH_f, kcal/mol:	77.98
Dipole, Da:	6.39
IP(EA), eV:	-9.48(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N3C=NN=N3)OC4=C(C=C(C=C4)Cl)[N+](=O)[O-]

DOS

IR

Vibrations