Geometry & MOs

Info

ID:

135357

PubChem CID:

51858788

Reduced:

SO3N6C22H27 (1)

Stoich.:

AB3C6D22E27 (1)

Weight, g/mol:

386.141262

ΔHf, kcal/mol:

-1.06

Dipole, Da:

5.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.806599

Charge, e:

 0

Chem-info

IUPAC name:

5-(cyclopropylamino)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile

Drug info:

PubChemData

Smile

C[C@@H]1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)C3=NC(=C(O3)NCCC[N+]4=CNC=C4)C#N

DOS

IR

Vibrations