Geometry & MOs

Info

ID:	40531
PubChem CID:	8144279
Reduced:	N3O3H18C22 (1)
Stoich.:	A3B3C18D22 (1)
Weight, g/mol:	338.199428
ΔH_f, kcal/mol:	25.45
Dipole, Da:	7.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.283083
Charge, e:	0

Chem-info

IUPAC name:

2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]-4-prop-2-enylphenol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@H](C2=CC=CO2)[NH2+]CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations