Geometry & MOs

Info

ID:

334342

PubChem CID:

127252894

Reduced:

ClN4O10H27C33 (1)

Stoich.:

AB4C10D27E33 (1)

Weight, g/mol:

536.109877

ΔHf, kcal/mol:

-311.43

Dipole, Da:

5.69

IP(EA), eV:

 -8.63(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7S)-9-(1,3-benzodioxol-5-yl)-7'-chloro-4',6'-dimethoxy-6-methylspiro[1,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-7,2'-1-benzofuran]-3',8-dione

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC5=CC6=C(C=C5NC4=O)OCO6)C(=O)[C@]17C(=O)C8=C(O7)C(=C(C=C8OC)OC)Cl

DOS

IR

Vibrations