Geometry & MOs

Info

ID:

334982

PubChem CID:

127253788

Reduced:

N5O6H23C24 (1)

Stoich.:

A5B6C23D24 (1)

Weight, g/mol:

542.07599

ΔHf, kcal/mol:

-68.33

Dipole, Da:

9.84

IP(EA), eV:

 -8.1(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7S)-7'-chloro-9-(3-chloro-4-hydroxyphenyl)-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

COC1=C(C=C2C(=C1)CC3=C(NN=C32)C(=O)N4C[C@H]5C[C@@H](C4)C6=CC=C(C(=O)N6C5)[N+](=O)[O-])OC

DOS

IR

Vibrations