Geometry & MOs

Info

ID:

59603

PubChem CID:

24879951

Reduced:

ClO4F6N12C16H19 (1)

Stoich.:

AB4C6D12E16F19 (1)

Weight, g/mol:

518.289306

ΔHf, kcal/mol:

-298.14

Dipole, Da:

2.81

IP(EA), eV:

 -8.99(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-[[3-tert-butyl-5-[(dimethylamino)methyl]benzoyl]amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide

Drug info:

PubChemData

Smile

C1[C@@]2([C@H]([C@@H]([C@H]([C@@H]2Cl)CN=[N+]=[N-])CN=[N+]=[N-])C3=CN=C(N3)N)NC(=N1)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations