Geometry & MOs

Info

ID:

184932

PubChem CID:

77231934

Reduced:

ClSF2O2N4H24C29 (1)

Stoich.:

ABC2D2E4F24G29 (1)

Weight, g/mol:

545.182279

ΔHf, kcal/mol:

-61.58

Dipole, Da:

6.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756173

Charge, e:

 1

Chem-info

IUPAC name:

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-5H-pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC1=[N+](C(=O)N(C(=O)C1C2=CSC(=N2)C3=CC=CC=C3Cl)C[C@@H](C4=CC=CC=C4)N)CC5=C(C=CC=C5F)F

DOS

IR

Vibrations