Geometry & MOs

Info

ID:	193174
PubChem CID:	78353264
Reduced:	ON3H16C17 (1)
Stoich.:	AB3C16D17 (1)
Weight, g/mol:	298.10659
ΔH_f, kcal/mol:	65.67
Dipole, Da:	2.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.154190
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-1,4-dihydropyrazol-5-one

Drug info:

PubChemData

Smile

C1C(C1C(=O)NC2=[NH+]C3C=CC=CC3=N2)C4=CC=CC=C4

DOS

IR

Vibrations