Geometry & MOs

Info

ID:	79560
PubChem CID:	49829500
Reduced:	SO3N4C23H27 (1)
Stoich.:	AB3C4D23E27 (1)
Weight, g/mol:	446.156575
ΔH_f, kcal/mol:	41.91
Dipole, Da:	2.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752205
Charge, e:	0

Chem-info

IUPAC name:

2-[2-methoxy-4-[3-oxo-3-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile

Drug info:

PubChemData

Smile

CC1=CC(=C2C(=C1)N=C(S2)N(CCC[NH+](C)C)C(=O)C=CC3=CC(=CC=C3)[N+](=O)[O-])C

DOS

IR

Vibrations