Geometry & MOs

Info

ID:

379747

PubChem CID:

134463915

Reduced:

ClSO3N5C34H38 (1)

Stoich.:

ABC3D5E34F38 (1)

Weight, g/mol:

716.279919

ΔHf, kcal/mol:

26.28

Dipole, Da:

35.24

IP(EA), eV:

 -6.91(-2.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C1[C@@H](C(=O)[O-])OC(C)(C)C)C3=CC=C(C=C3)Cl)SC(=N2)C4=CC5=C(C=C4)N(N=C5N6CC[N+](CC6)(C)C)C

DOS

IR

Vibrations