Geometry & MOs

Info

ID:

226736

PubChem CID:

87557947

Reduced:

FN5O11H36C37 (1)

Stoich.:

AB5C11D36E37 (1)

Weight, g/mol:

768.257748

ΔHf, kcal/mol:

-370.73

Dipole, Da:

14.79

IP(EA), eV:

 -8.61(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[[5-(7-methoxyquinolin-4-yl)oxypyridin-2-yl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl 2-(methylamino)acetate;4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(N1C[C@@H](C)OC(=O)[C@H]([C@@H](C(=O)OC(=O)C(C)N)O)O)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OC)F

DOS

IR

Vibrations