Geometry & MOs

Info

ID:

422852

PubChem CID:

135118514

Reduced:

S2O6N7C37H47 (1)

Stoich.:

A2B6C7D37E47 (1)

Weight, g/mol:

439.18421

ΔHf, kcal/mol:

-179.47

Dipole, Da:

4.63

IP(EA), eV:

 -8.64(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N1)CC3=CC=CC=C3)C(=O)C4=C5CCCCC5=CS4)C)C)C(C)C

DOS

IR

Vibrations