Geometry & MOs

Info

ID:	124578
PubChem CID:	50888112
Reduced:	N3O3C17H21 (1)
Stoich.:	A3B3C17D21 (1)
Weight, g/mol:	619.110605
ΔH_f, kcal/mol:	-100.25
Dipole, Da:	4.24
IP(EA), eV:	-8.42(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)N3CCOCC3)C(=O)C

DOS

IR

Vibrations