Geometry & MOs

Info

ID:	310657
PubChem CID:	126584130
Reduced:	FSO2N6C24H29 (1)
Stoich.:	ABC2D6E24F29 (1)
Weight, g/mol:	560.221718
ΔH_f, kcal/mol:	-15.65
Dipole, Da:	2.94
IP(EA), eV:	-8.85(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-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

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@H]1CCN=[S@@](C(C(=N[C@]1(C)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3C)C#N)F)N)(C)C)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@H]1CCN=[S@@](C(C(=N[C@]1(C)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3C)C#N)F)N)(C)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):