Geometry & MOs

Info

ID:	49767
PubChem CID:	11533776
Reduced:	ClBr2O3H17C22 (1)
Stoich.:	AB2C3D17E22 (1)
Weight, g/mol:	524.22574
ΔH_f, kcal/mol:	-62.64
Dipole, Da:	4.67
IP(EA), eV:	-9.54(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[(4aS)-1-(4-fluorophenyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]methyl]-N-ethylethanamine

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)COC2=C(C=C(C=C2Br)Cl)CCC3=CC=C(C=C3)C(=O)O)Br

DOS

IR

Vibrations