Geometry & MOs

Info

ID:	309696
PubChem CID:	126555088
Reduced:	SF6H6O10C15 (1)
Stoich.:	AB6C6D10E15 (1)
Weight, g/mol:	639.182393
ΔH_f, kcal/mol:	-512.31
Dipole, Da:	11.73
IP(EA), eV:	-10.06(-2.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1,3,4-oxadiazol-2-yl]methoxy]pyrazin-2-yl]ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

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=CC(=O)OC1=C2C(=C3C(=C1OC3=O)O2)C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F

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=CC(=O)OC1=C2C(=C3C(=C1OC3=O)O2)C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):