Geometry & MOs

Info

ID:

325840

PubChem CID:

126685257

Reduced:

ClFSN4O6C35H46 (1)

Stoich.:

ABCD4E6F35G46 (1)

Weight, g/mol:

652.319162

ΔHf, kcal/mol:

-242.32

Dipole, Da:

6.3

IP(EA), eV:

 -9.52(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(1,4-diazabicyclo[3.3.3]undec-6-yn-2-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)C1CC(CCO1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CCC4CNC(CCCS(=O)(=O)N4)C#C)NC(=O)OC

DOS

IR

Vibrations