Geometry & MOs

Info

ID:	424555
PubChem CID:	135123104
Reduced:	ClN3O3C17H22 (1)
Stoich.:	AB3C3D17E22 (1)
Weight, g/mol:	542.219906
ΔH_f, kcal/mol:	-80.23
Dipole, Da:	6.06
IP(EA), eV:	-9.49(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid

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

CC1=C(C=C(C=C1)[C@H](C(C)(C)C(=O)O)OCC2=CN(N=N2)C)CCl

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

CC1=C(C=C(C=C1)[C@H](C(C)(C)C(=O)O)OCC2=CN(N=N2)C)CCl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):