Geometry & MOs

Info

ID:	425664
PubChem CID:	135127229
Reduced:	N3O6C23H23 (1)
Stoich.:	A3B6C23D23 (1)
Weight, g/mol:	638.242373
ΔH_f, kcal/mol:	-92.66
Dipole, Da:	3.51
IP(EA), eV:	-9.37(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-pyridazin-4-ylprop-2-enamide

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

C1C[C@H](N2C[C@@H]1N(C2=O)OCC3=CC=CC=C3)C(=O)ON4C(=O)C5[C@H]6C[C@H](C5C4=O)C=C6

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

C1C[C@H](N2C[C@@H]1N(C2=O)OCC3=CC=CC=C3)C(=O)ON4C(=O)C5[C@H]6C[C@H](C5C4=O)C=C6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):