Geometry & MOs

Info

ID:

187101

PubChem CID:

77530335

Reduced:

ClSO5N7H20C21 (1)

Stoich.:

ABC5D7E20F21 (1)

Weight, g/mol:

516.054958

ΔHf, kcal/mol:

-82.36

Dipole, Da:

9.42

IP(EA), eV:

 -8.65(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1-methylimidazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1)C(=O)NC2CCN(CC2OC)C3=NC(=C(S3)OC(=O)O)C4=NC=NC=C4)C#N)Cl

DOS

IR

Vibrations