Geometry & MOs

Info

ID:

376846

PubChem CID:

134222875

Reduced:

OPSF4H24C28 (1)

Stoich.:

ABCD4E24F28 (1)

Weight, g/mol:

537.188443

ΔHf, kcal/mol:

-153.22

Dipole, Da:

5.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.947912

Charge, e:

 0

Chem-info

IUPAC name:

5-[[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-hydroxymethyl]amino]-3-methyl-1,2-oxazole-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)SC(F)(F)F)(C3=CC=CC=C3)C4=CC=C(C=C4)OCCF

DOS

IR

Vibrations