Geometry & MOs

Info

ID:

376885

PubChem CID:

134222915

Reduced:

PN3Cl6O9C40H45 (1)

Stoich.:

AB3C6D9E40F45 (1)

Weight, g/mol:

520.198279

ΔHf, kcal/mol:

-399.98

Dipole, Da:

20.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754989

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[4-fluoro-2-[[(2E,4E)-4-hydroxy-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[P+](CCCCCC(=O)NC(COC(=O)CCNC(=O)C(Cl)Cl)(COC(=O)CCNC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl)(C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations