Geometry & MOs

Info

ID:

329294

PubChem CID:

126734268

Reduced:

SN3O7C30H41 (1)

Stoich.:

AB3C7D30E41 (1)

Weight, g/mol:

700.24007

ΔHf, kcal/mol:

-284.03

Dipole, Da:

4.23

IP(EA), eV:

 -9.42(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C[C@@H]1C2CC3C(C1COC2O3)OC(=O)N[C@@H](CC4=CC=CC=C4)[C@@H](CN(CC(C)C)S(=O)(=O)C5=CC=C(C=C5)N)O

DOS

IR

Vibrations