Geometry & MOs

Info

ID:

181264

PubChem CID:

76724546

Reduced:

S2N5O7C35H45 (1)

Stoich.:

A2B5C7D35E45 (1)

Weight, g/mol:

453.163076

ΔHf, kcal/mol:

-239.53

Dipole, Da:

10.03

IP(EA), eV:

 -9.11(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl]amino]propane-1,2-diol

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1CCCCCCCC2CC2(NC(=O)C3CC(CN3C1=O)N4C(=O)C(C(C=N4)C5=CSC=C5)C6=CSC=C6)C(=O)O

DOS

IR

Vibrations