Geometry & MOs

Info

ID:

427311

PubChem CID:

135156829

Reduced:

ClFN6O13C33H40 (1)

Stoich.:

ABC6D13E33F40 (1)

Weight, g/mol:

425.222703

ΔHf, kcal/mol:

-419.4

Dipole, Da:

2.06

IP(EA), eV:

 -9.34(-1.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S,3R)-3-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]cyclohexyl]-N-ethyl-6-fluoro-1H-benzimidazole-2-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C(C(=O)OCC)OC[C@@H]1[C@@H]([C@@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3N(C(=O)OC(C)(C)C)OC(C)(C)C)Cl)F)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations