Geometry & MOs

Info

ID:	144239
PubChem CID:	53336673
Reduced:	ClSO3N6C25H35 (1)
Stoich.:	ABC3D6E25F35 (1)
Weight, g/mol:	513.160139
ΔH_f, kcal/mol:	-56.09
Dipole, Da:	10.9
IP(EA), eV:	-8.09(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl)C(=O)N4CCN(CC4)C5CCCCC5

DOS

IR

Vibrations