Geometry & MOs

Info

ID:

191361

PubChem CID:

78137384

Reduced:

NaS2N6O18C66H84 (1)

Stoich.:

AB2C6D18E66F84 (1)

Weight, g/mol:

500.253589

ΔHf, kcal/mol:

-683.64

Dipole, Da:

9.11

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750000

Charge, e:

 0

Chem-info

IUPAC name:

4-hydroxy-1-[2-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

Drug info:

PubChemData

Smile

CC(=O)NC1C(CC(OC1C(C(CNC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)O)O)(C(=O)O)OCCCSCCNCC4=CC=C(C=C4)CNCCSCCCOC5(CC(C(C(O5)C(C(CNC(=O)C6=CC=C(C=C6)C7=CC=CC=C7)O)O)NC(=O)C)O)C(=O)O)O.[Na+]

DOS

IR

Vibrations