Geometry & MOs

Info

ID:	424633
PubChem CID:	135123408
Reduced:	SF2N3O4H17C19 (1)
Stoich.:	AB2C3D4E17F19 (1)
Weight, g/mol:	591.25154
ΔH_f, kcal/mol:	-215.45
Dipole, Da:	5.8
IP(EA), eV:	-9.19(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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)-2,2-dimethylpropanoic 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

C1CCC2(C1)C3=C(C=CC(=C3)NS(=O)(=O)C4=C(C=C(C=C4)F)F)N(C2=O)C(=O)N

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

C1CCC2(C1)C3=C(C=CC(=C3)NS(=O)(=O)C4=C(C=C(C=C4)F)F)N(C2=O)C(=O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):