Geometry & MOs

Info

ID:	85165
PubChem CID:	49872185
Reduced:	OSN3C18H18 (1)
Stoich.:	ABC3D18E18 (1)
Weight, g/mol:	508.169288
ΔH_f, kcal/mol:	31.44
Dipole, Da:	4.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.379506
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-[3-(dimethylsulfamoyl)phenyl]phenyl]methyl]-N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide

Drug info:

PubChemData

Smile

C[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)NC(=O)CN

DOS

IR

Vibrations