Geometry & MOs

Info

ID:	80607
PubChem CID:	49835480
Reduced:	SF3N4O4H21C22 (1)
Stoich.:	AB3C4D4E21F22 (1)
Weight, g/mol:	511.11889
ΔH_f, kcal/mol:	-205.54
Dipole, Da:	2.78
IP(EA), eV:	-10.44(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(5-fluoropyridin-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-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

CO[C@H]1C[C@H](C[C@@H]1C(=O)NC2(CC2)C#N)S(=O)(=O)C3=C(C=C(C=C3)C4=CN=CN=C4)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

CO[C@H]1C[C@H](C[C@@H]1C(=O)NC2(CC2)C#N)S(=O)(=O)C3=C(C=C(C=C3)C4=CN=CN=C4)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):