Geometry & MOs

Info

ID:

446273

PubChem CID:

135273687

Reduced:

SN4O6C30H54 (1)

Stoich.:

AB4C6D30E54 (1)

Weight, g/mol:

524.254732

ΔHf, kcal/mol:

-244.54

Dipole, Da:

5.87

IP(EA), eV:

 -9.17(0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate

Drug info:

PubChemData

Smile

CCC(C)([C@H](CC(=O)OC)O)C(=O)C(CCCCN=[N+]=[N-])C(C(C)CCCC1(C(O1)CC(C)[C@@H](C)SC(=N)C)C)O

DOS

IR

Vibrations