Geometry & MOs

Info

ID:	68091
PubChem CID:	46507740
Reduced:	NSO4H9C12 (1)
Stoich.:	ABC4D9E12 (1)
Weight, g/mol:	557.08849
ΔH_f, kcal/mol:	-94.68
Dipole, Da:	3.17
IP(EA), eV:	-10.31(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-bromophenyl)-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)S(=O)(=O)C2=NC=C(C=C2)C(=O)O

DOS

IR

Vibrations