Geometry & MOs

Info

ID:	39508
PubChem CID:	8141084
Reduced:	ClO2F3N3C18H18 (1)
Stoich.:	AB2C3D3E18F18 (1)
Weight, g/mol:	399.096139
ΔH_f, kcal/mol:	-202.96
Dipole, Da:	7.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.957129
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)O)C(=O)N2CCN(CC2)C3=C(C=C(C=[NH+]3)C(F)(F)F)Cl

DOS

IR

Vibrations