Geometry & MOs

Info

ID:	307921
PubChem CID:	125310760
Reduced:	S2O3N7H17C19 (1)
Stoich.:	A2B3C7D17E19 (1)
Weight, g/mol:	455.08343
ΔH_f, kcal/mol:	75.95
Dipole, Da:	3.29
IP(EA), eV:	-9.21(-1.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-6-methyl-3-[[5-[[(6R)-3-methyl-5-oxo-6H-1,2,4-triazin-6-yl]sulfanylmethyl]-2-phenyl-1,3-oxazol-4-yl]methylsulfanyl]-6H-1,2,4-triazin-5-one

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]1C(=O)N=C(N=N1)SCC2=C(OC(=N2)C3=CC=CC=C3)CS[C@@H]4C(=O)N=C(N=N4)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]1C(=O)N=C(N=N1)SCC2=C(OC(=N2)C3=CC=CC=C3)CS[C@@H]4C(=O)N=C(N=N4)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):