Geometry & MOs

Info

ID:

234358

PubChem CID:

92298255

Reduced:

SO3N6C29H34 (1)

Stoich.:

AB3C6D29E34 (1)

Weight, g/mol:

541.179518

ΔHf, kcal/mol:

-66.07

Dipole, Da:

5.22

IP(EA), eV:

 -8.32(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

Drug info:

PubChemData

Smile

CCC(C)(C)NC(=O)[C@@H](C1=CNC2=CC=CC=C21)N(C3=CC=C(C=C3)C(C)C)C(=O)C4=C(C(=NS4)C(=O)N)N

DOS

IR

Vibrations