Geometry & MOs

Info

ID:	427568
PubChem CID:	135160066
Reduced:	Cl2N2O3C23H24 (1)
Stoich.:	A2B2C3D23E24 (1)
Weight, g/mol:	526.14749
ΔH_f, kcal/mol:	-60.62
Dipole, Da:	4.8
IP(EA), eV:	-8.94(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-6-yl]sulfanyl]benzoic acid

Drug info:

PubChemData

Smile

CC\1C/C=C/C(=C\C=C1)/C2=NC(=C(N2CC3=C(C=CC(=C3)Cl)Cl)C(=O)O)C(C)(C)O

DOS

IR

Vibrations