Geometry & MOs

Info

ID:

334583

PubChem CID:

127253258

Reduced:

ClN2O5H25C26 (1)

Stoich.:

AB2C5D25E26 (1)

Weight, g/mol:

533.168581

ΔHf, kcal/mol:

-123.54

Dipole, Da:

7.0

IP(EA), eV:

 -8.39(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCN4C=CC5=CC=CC=C54

DOS

IR

Vibrations