Geometry & MOs

Info

ID:

310664

PubChem CID:

126584184

Reduced:

FSO4N5C29H34 (1)

Stoich.:

ABC4D5E29F34 (1)

Weight, g/mol:

574.237368

ΔHf, kcal/mol:

-127.46

Dipole, Da:

7.01

IP(EA), eV:

 -8.82(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(5R,6S)-5-[5-[(5-ethoxypyrazine-2-carbonyl)amino]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1lambda6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C#N)C(=O)NC2=CC(=C(C=C2)F)[C@@]3([C@@H]4CCN=[S@]4(=O)C(C(=N3)NC(=O)OC(C)(C)C)(C)C)C

DOS

IR

Vibrations