Geometry & MOs

Info

ID:

381145

PubChem CID:

134971796

Reduced:

SN2O5C35H37 (1)

Stoich.:

AB2C5D35E37 (1)

Weight, g/mol:

622.191977

ΔHf, kcal/mol:

-69.65

Dipole, Da:

10.65

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.983994

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenylmethoxycarbonylpyridin-2-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)O[C@@H](C2CC3CC[N+]2(CC3C=C)CC4=C(C(=CC(=C4)C)C=O)O)C5=CC=NC6=CC=CC=C56

DOS

IR

Vibrations