Geometry & MOs

Info

ID:

187492

PubChem CID:

77580293

Reduced:

ClN2O6C37H45 (1)

Stoich.:

AB2C6D37E45 (1)

Weight, g/mol:

633.262105

ΔHf, kcal/mol:

-224.63

Dipole, Da:

4.17

IP(EA), eV:

 -8.64(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-N-[3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

Drug info:

PubChemData

Smile

CC(C)C1CCN(C1)C(=O)C2=C(C=C(C=C2)OCC3=CC=C(C=C3)OC)OCC(CN4CCC5(CC4)CC6=C(O5)C=CC(=C6)Cl)O

DOS

IR

Vibrations