Geometry & MOs

Info

ID:	169125
PubChem CID:	75067518
Reduced:	NaN2O4C20H22 (1)
Stoich.:	AB2C4D20E22 (1)
Weight, g/mol:	444.156433
ΔH_f, kcal/mol:	-105.75
Dipole, Da:	11.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.854158
Charge, e:	0

Chem-info

IUPAC name:

N-hydroxy-3-[6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridin-2-yl]prop-2-enamide;hydrochloride

Drug info:

PubChemData

Smile

CC(C)C1=NC=CC(=C1O)CC(C)C2=CC(=C(C=C2)C3=CC(=O)NO3)O.[Na+]

DOS

IR

Vibrations