Geometry & MOs

Info

ID:	390394
PubChem CID:	134998921
Reduced:	NSO2C20H25 (1)
Stoich.:	ABC2D20E25 (1)
Weight, g/mol:	844.172498
ΔH_f, kcal/mol:	-57.32
Dipole, Da:	5.28
IP(EA), eV:	-9.45(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[4-[4-[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-6-(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate

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

CCCCCC1=CC=C(C=C1)/C(=N/S(=O)(=O)C2=CC=C(C=C2)C)/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

CCCCCC1=CC=C(C=C1)/C(=N/S(=O)(=O)C2=CC=C(C=C2)C)/C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):