Geometry & MOs

Info

ID:

168950

PubChem CID:

75045114

Reduced:

ClSN3O5C29H30 (1)

Stoich.:

ABC3D5E29F30 (1)

Weight, g/mol:

501.321609

ΔHf, kcal/mol:

-114.4

Dipole, Da:

1.52

IP(EA), eV:

 -8.63(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[6-(1H-indol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)C(C(=O)OC(COC1=C(C=C(C=C1)N2C=NC3=C(C2=O)SC(=C3)C4=CC=C(C=C4)Cl)OC)C5CC5)N

DOS

IR

Vibrations