Geometry & MOs

Info

ID:

85811

PubChem CID:

49879465

Reduced:

N2S2O6H20C21 (1)

Stoich.:

A2B2C6D20E21 (1)

Weight, g/mol:

500.194737

ΔHf, kcal/mol:

-206.97

Dipole, Da:

9.71

IP(EA), eV:

 -9.14(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,9S)-11-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Drug info:

PubChemData

Smile

C1[C@H]2[C@@H]3[C@@H]([C@H]1[C@@H]4[C@@H]2C(=O)N(C4=O)CCCC(=O)O)SC5=C([C@@H]3C6=CC=CO6)SC(=O)N5

DOS

IR

Vibrations