Geometry & MOs

Info

ID:	176380
PubChem CID:	76039663
Reduced:	BrF2O2H13C20 (1)
Stoich.:	AB2C2D13E20 (1)
Weight, g/mol:	466.17871
ΔH_f, kcal/mol:	-65.67
Dipole, Da:	2.84
IP(EA), eV:	-9.33(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-quinolin-6-yl-3-[3-(3-sulfamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]urea

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=CC=C2OC(=C(OC3=CC=C(C=C3)Br)F)F

DOS

IR

Vibrations