Geometry & MOs

Info

ID:

427563

PubChem CID:

135159956

Reduced:

FSO2N3C22H26 (1)

Stoich.:

ABC2D3E22F26 (1)

Weight, g/mol:

569.167908

ΔHf, kcal/mol:

-59.36

Dipole, Da:

4.61

IP(EA), eV:

 -8.47(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4aR)-1-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-6-(1-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone

Drug info:

PubChemData

Smile

C1CC(OC1)CSN2CCC3=CC(=NC4=CC=C(C=C4)F)/C(=C\N)/CC3(C2)C=O

DOS

IR

Vibrations