Geometry & MOs

Info

ID:

334269

PubChem CID:

127252821

Reduced:

S2N5O8C37H39 (1)

Stoich.:

A2B5C8D37E39 (1)

Weight, g/mol:

671.167057

ΔHf, kcal/mol:

-96.93

Dipole, Da:

4.94

IP(EA), eV:

 -8.45(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,8'R)-5'-[5-(4-acetylphenyl)furan-2-yl]-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

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)NC4=NC(=CS4)C5=CC6=C(C=C5)OCC(=O)N6)OC)OC)OC

DOS

IR

Vibrations