Geometry & MOs

Info

ID:	449587
PubChem CID:	135299866
Reduced:	ClSO5N6C24H33 (1)
Stoich.:	ABC5D6E24F33 (1)
Weight, g/mol:	572.091467
ΔH_f, kcal/mol:	-93.58
Dipole, Da:	5.46
IP(EA), eV:	-9.17(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(5S)-2,2-dioxooxathiolan-5-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide

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]([C@H](C)S(=O)(=O)NC1=NN=C(N1C2=C(C=CC=C2OC)OC)[C@H]3CCCOC3)C(=N/C=C(\C)/Cl)N=C

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]([C@H](C)S(=O)(=O)NC1=NN=C(N1C2=C(C=CC=C2OC)OC)[C@H]3CCCOC3)C(=N/C=C(\C)/Cl)N=C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):