Geometry & MOs

Info

ID:

170009

PubChem CID:

75181191

Reduced:

ClSO3N7C23H24 (1)

Stoich.:

ABC3D7E23F24 (1)

Weight, g/mol:

518.230453

ΔHf, kcal/mol:

-26.7

Dipole, Da:

7.92

IP(EA), eV:

 -8.95(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C(S1)N2CCC(C(C2)C)NC(=O)C3=C(C(=C(N3)C)Cl)C#N)C4=NC=CN=C4

DOS

IR

Vibrations