Geometry & MOs

Info

ID:	133716
PubChem CID:	51579581
Reduced:	ClN3O5H16C21 (1)
Stoich.:	AB3C5D16E21 (1)
Weight, g/mol:	353.137556
ΔH_f, kcal/mol:	-62.32
Dipole, Da:	8.48
IP(EA), eV:	-9.14(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3aS,4R)-7,7-dimethyl-3,5-dioxo-1,2,3a,4,6,8-hexahydropyrazolo[3,4-b]quinolin-4-yl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)Cl)NC(=O)COC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations