Geometry & MOs

Info

ID:

125213

PubChem CID:

50915289

Reduced:

NO6C29H50 (1)

Stoich.:

AB6C29D50 (1)

Weight, g/mol:

400.099397

ΔHf, kcal/mol:

-284.58

Dipole, Da:

1.64

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.751437

Charge, e:

 0

Chem-info

IUPAC name:

6-(1H-pyrazol-4-yl)-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C.C[N+](C)(C)CCO

DOS

IR

Vibrations