Geometry & MOs

Info

ID:

227792

PubChem CID:

87562494

Reduced:

ClF2O3N7C61H66 (1)

Stoich.:

AB2C3D7E61F66 (1)

Weight, g/mol:

470.215907

ΔHf, kcal/mol:

-53.96

Dipole, Da:

7.26

IP(EA), eV:

 -8.03(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]urea

Drug info:

PubChemData

Smile

CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3.CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F.COC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F

DOS

IR

Vibrations