Geometry & MOs

Info

ID:	85550
PubChem CID:	49876766
Reduced:	ClSN2O4C20H24 (1)
Stoich.:	ABC2D4E20F24 (1)
Weight, g/mol:	534.02315
ΔH_f, kcal/mol:	-89.18
Dipole, Da:	5.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

[5-(5-bromo-2-hydroxybenzoyl)-2-iminopyran-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;chloride

Drug info:

PubChemData

Smile

CN1CCCC(C1)OC(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)C3=CC=CC=C3.[Cl-]

DOS

IR

Vibrations