Geometry & MOs

Info

ID:

308761

PubChem CID:

126522457

Reduced:

S2P3N13O17C67H81 (1)

Stoich.:

A2B3C13D17E67F81 (1)

Weight, g/mol:

395.129472

ΔHf, kcal/mol:

-414.11

Dipole, Da:

4.49

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.804849

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-3-[4-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-2-ylidene]-5-(1H-pyrazol-4-yl)-1,2-dihydropyrazolo[3,4-c]pyridine

Drug info:

PubChemData

Smile

CC\1(C2=C(C=CC(=C2)S(=O)(=O)O)N(/C1=C/C=C/C3C(C4=CC=CC=C4N3C5=CC=CC=C5)(C)CCCCCS(=O)(=O)O)CCCCCC(=O)NCCNC(=O)C6=CC(=CC=C6)OCC(N=[N+]=[N-])OCCOCC(=O)NCC#CC7=CN(C(=O)NC7=O)C8CC(C(O8)COP=P#P)OCN=[N+]=[N-])C

DOS

IR

Vibrations