Geometry & MOs

Info

ID:	164048
PubChem CID:	74381655
Reduced:	BrOSN3C14H18 (1)
Stoich.:	ABCD3E14F18 (1)
Weight, g/mol:	517.108325
ΔH_f, kcal/mol:	23.59
Dipole, Da:	3.29
IP(EA), eV:	-8.64(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-phenyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CN(C)CCCCN1C(=O)C2C=C(C=CC2=NC1=S)Br

DOS

IR

Vibrations