Geometry & MOs

Info

ID:	173553
PubChem CID:	75652400
Reduced:	N3O6H12C14 (1)
Stoich.:	A3B6C12D14 (1)
Weight, g/mol:	459.166845
ΔH_f, kcal/mol:	-145.47
Dipole, Da:	6.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.089868
Charge, e:	-1

Chem-info

IUPAC name:

4-[[3-ethoxy-4-(3-methylbenzoyl)oxyphenyl]-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-5-methyl-1H-pyrazol-3-olate

Drug info:

PubChemData

Smile

CCOC(=O)C(=O)NNC(=O)C1C(=C2C=CC=CC2=NC1=O)[O-]

DOS

IR

Vibrations