Geometry & MOs

Info

ID:	132741
PubChem CID:	51411502
Reduced:	ON3H16C17 (1)
Stoich.:	AB3C16D17 (1)
Weight, g/mol:	227.118438
ΔH_f, kcal/mol:	77.43
Dipole, Da:	8.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.207355
Charge, e:	-1

Chem-info

IUPAC name:

(Z)-1-phenyl-2-(4,4,5-trimethylpyrazol-3-yl)ethenolate

Drug info:

PubChemData

Smile

C=CC[N+]1=C(NC2=CC=CC=C21)NC=C3C=CC(=O)C=C3

DOS

IR

Vibrations