Geometry & MOs

Info

ID:	54288
PubChem CID:	16958598
Reduced:	S2N4O7H16C18 (1)
Stoich.:	A2B4C7D16E18 (1)
Weight, g/mol:	353.101171
ΔH_f, kcal/mol:	-93.15
Dipole, Da:	8.83
IP(EA), eV:	-8.94(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

Drug info:

PubChemData

Smile

CSC1=C(C=C(C=C1)S(=O)(=O)NCC(=O)OCC2=NN=C(O2)C3=CC=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations