Geometry & MOs

Info

ID:

309691

PubChem CID:

126554675

Reduced:

PN3O9C23H31 (1)

Stoich.:

AB3C9D23E31 (1)

Weight, g/mol:

497.177565

ΔHf, kcal/mol:

-407.06

Dipole, Da:

5.0

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.948909

Charge, e:

 0

Chem-info

IUPAC name:

(3Z)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-[4-(furan-3-yl)pyrrolo[2,3-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-c]pyridine

Drug info:

PubChemData

Smile

C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1C([C@@H]([C@@H](O1)[N+]2=CC=CC(=C2)C(=O)N)O)O)OC3=CC=CC=C3

DOS

IR

Vibrations