Geometry & MOs

Info

ID:	138016
PubChem CID:	52300481
Reduced:	ClFNSO5H12C15 (1)
Stoich.:	ABCDE5F12G15 (1)
Weight, g/mol:	327.207253
ΔH_f, kcal/mol:	-192.46
Dipole, Da:	6.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.036199
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[[(4-ethylbenzoyl)amino]methyl]phenoxy]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CC(=O)[O-])S(=O)(=O)NC2=C(C=C(C=C2)F)Cl

DOS

IR

Vibrations