Geometry & MOs

Info

ID:	424521
PubChem CID:	135122994
Reduced:	SN4O5C28H36 (1)
Stoich.:	AB4C5D28E36 (1)
Weight, g/mol:	724.256685
ΔH_f, kcal/mol:	-144.34
Dipole, Da:	6.55
IP(EA), eV:	-9.26(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[[4-[[2-carboxy-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]propoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic 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

CCN1C=C(N=N1)COC(C2=CC(=C(C=C2)C)CN3C[C@H](CC4=CC=CC=C4S3(=O)=O)C)C(C)(C)C(=O)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

CCN1C=C(N=N1)COC(C2=CC(=C(C=C2)C)CN3C[C@H](CC4=CC=CC=C4S3(=O)=O)C)C(C)(C)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):