Geometry & MOs

Info

ID:	311381
PubChem CID:	126591267
Reduced:	INO7H22C23 (1)
Stoich.:	ABC7D22E23 (1)
Weight, g/mol:	390.205576
ΔH_f, kcal/mol:	-212.26
Dipole, Da:	7.35
IP(EA), eV:	-8.84(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-benzylpiperazin-1-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide

Drug info:

PubChemData

Smile

CO[C@@H]1C([C@H]([C@H]2C(O1)COC(O2)C3=CC=CC=C3)O)NC4=CC5=C(C=C4)C=C(C(=O)O5)I

DOS

IR

Vibrations