Geometry & MOs

Info

ID:	135929
PubChem CID:	51957054
Reduced:	SN2O6H17C20 (1)
Stoich.:	AB2C6D17E20 (1)
Weight, g/mol:	441.028751
ΔH_f, kcal/mol:	-115.16
Dipole, Da:	2.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780232
Charge, e:	-1

Chem-info

IUPAC name:

[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-[4-[(2-oxopyridin-1-yl)methyl]phenyl]azanide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)[O-])S(=O)(=O)NC2=CC=C(C=C2)CN3C=CC=CC3=O

DOS

IR

Vibrations