Geometry & MOs

Info

ID:

325898

PubChem CID:

126685476

Reduced:

ClSN4O6C35H55 (1)

Stoich.:

ABC4D6E35F55 (1)

Weight, g/mol:

719.215603

ΔHf, kcal/mol:

-276.09

Dipole, Da:

5.07

IP(EA), eV:

 -8.84(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-[5-(1,1-difluoroethyl)pyridin-3-yl]-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1(CC(CCO1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)N[C@H]3CCC[C@@H]3CC[C@H]4CNC5CCCS(=O)(=O)N4C5)NCCCC(=O)OC)C

DOS

IR

Vibrations