Geometry & MOs

Info

ID:	140185
PubChem CID:	52659825
Reduced:	BrO2N5C26H29 (1)
Stoich.:	AB2C5D26E29 (1)
Weight, g/mol:	419.97435
ΔH_f, kcal/mol:	52.1
Dipole, Da:	12.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.852592
Charge, e:	0

Chem-info

IUPAC name:

2-(5-bromopyridin-2-yl)sulfanyl-N-(3,5-difluorophenyl)benzamide

Drug info:

PubChemData

Smile

CC[NH+](CC)C1=CC(=C(C=C1)N2N=C3C=C(C(=CC3=N2)NC(=O)COC4=CC=C(C=C4)Br)C)C

DOS

IR

Vibrations