Geometry & MOs

Info

ID:	44676
PubChem CID:	10505276
Reduced:	NSO5C27H41 (1)
Stoich.:	ABC5D27E41 (1)
Weight, g/mol:	493.10316
ΔH_f, kcal/mol:	-223.85
Dipole, Da:	6.89
IP(EA), eV:	-8.75(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyridine-3-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@@H]1[C@H](C(CCC/C=C/C[C@H](OC(=O)C[C@H](C(C1=O)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)(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]1[C@H](C(CCC/C=C/C[C@H](OC(=O)C[C@H](C(C1=O)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)(C)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):