Geometry & MOs

Info

ID:	37771
PubChem CID:	8024223
Reduced:	NO2C18H24 (1)
Stoich.:	AB2C18D24 (1)
Weight, g/mol:	407.184506
ΔH_f, kcal/mol:	-64.43
Dipole, Da:	14.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.948318
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-ethoxyanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1CCC[NH+](C1)CC2=CC(=O)OC3=C2C=C(C(=C3)C)C

DOS

IR

Vibrations