Geometry & MOs

Info

ID:	175180
PubChem CID:	75864382
Reduced:	N3O4H24C25 (1)
Stoich.:	A3B4C24D25 (1)
Weight, g/mol:	416.161031
ΔH_f, kcal/mol:	-41.07
Dipole, Da:	2.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.838225
Charge, e:	-1

Chem-info

IUPAC name:

3-acetyl-4-imino-1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]oxypent-2-en-2-olate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C2=NN(C=C2C(=O)OCC(=C(C(=N)C)C(=O)C)[O-])C3=CC=CC=C3)C

DOS

IR

Vibrations