Geometry & MOs

Info

ID:	173554
PubChem CID:	75652599
Reduced:	N4O5H23C25 (1)
Stoich.:	A4B5C23D25 (1)
Weight, g/mol:	460.17467
ΔH_f, kcal/mol:	-59.97
Dipole, Da:	4.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.815292
Charge, e:	0

Chem-info

IUPAC name:

[2-ethoxy-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenyl] 3-methylbenzoate

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C(=C2C(=NNC2=O)C)C3=C(NN=C3[O-])C)OC(=O)C4=CC=CC(=C4)C

DOS

IR

Vibrations