Geometry & MOs

Info

ID:

334168

PubChem CID:

127252720

Reduced:

SN6O6C36H42 (1)

Stoich.:

AB6C6D36E42 (1)

Weight, g/mol:

517.173667

ΔHf, kcal/mol:

-102.21

Dipole, Da:

8.62

IP(EA), eV:

 -8.46(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[5-(4-acetylphenyl)furan-2-yl]-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N[C@@H](CCSC)C(=O)N4CCCC4C5=NN=C6N5C=CC=C6)OC)OC)OC

DOS

IR

Vibrations