Geometry & MOs

Info

ID:	39507
PubChem CID:	8141083
Reduced:	ClO2F3N3H17C18 (1)
Stoich.:	AB2C3D3E17F18 (1)
Weight, g/mol:	400.103964
ΔH_f, kcal/mol:	-200.43
Dipole, Da:	6.23
IP(EA), eV:	-9.06(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(2-hydroxy-5-methylphenyl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)Cl)O

DOS

IR

Vibrations