Geometry & MOs

Info

ID:

185074

PubChem CID:

77251505

Reduced:

ClSN7O7C47H56 (1)

Stoich.:

ABC7D7E47F56 (1)

Weight, g/mol:

510.24131

ΔHf, kcal/mol:

-135.38

Dipole, Da:

13.24

IP(EA), eV:

 -8.44(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CC=CC=C7C8CCNN8)C

DOS

IR

Vibrations