Geometry & MOs

Info

ID:	73847
PubChem CID:	48420689
Reduced:	N3O3H21C22 (1)
Stoich.:	A3B3C21D22 (1)
Weight, g/mol:	338.101505
ΔH_f, kcal/mol:	-45.33
Dipole, Da:	2.23
IP(EA), eV:	-9.6(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[phenyl(pyridin-4-yl)methyl] 2-(3-nitropyrazol-1-yl)acetate

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)C2=CC(=CN2)C(=O)OC(C3=CC=CC=C3)C4=CC=NC=C4

DOS

IR

Vibrations