Geometry & MOs

Info

ID:	449868
PubChem CID:	135302178
Reduced:	ClSO2F4N4H23C27 (1)
Stoich.:	ABC2D4E4F23G27 (1)
Weight, g/mol:	474.164952
ΔH_f, kcal/mol:	-112.71
Dipole, Da:	3.18
IP(EA), eV:	-9.06(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoropyridin-3-yl]-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[C@]1([C@@H]2[C@](C2(F)F)(SC(=N1)NCC3=CC=C(C=C3)OC)CO)C4=C(C=CC(=C4)/C=C(/C5=CN=C(C=N5)Cl)\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[C@]1([C@@H]2[C@](C2(F)F)(SC(=N1)NCC3=CC=C(C=C3)OC)CO)C4=C(C=CC(=C4)/C=C(/C5=CN=C(C=N5)Cl)\F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):