Geometry & MOs

Info

ID:	229243
PubChem CID:	87567248
Reduced:	O3N5F6H23C29 (1)
Stoich.:	A3B5C6D23E29 (1)
Weight, g/mol:	434.142405
ΔH_f, kcal/mol:	-267.91
Dipole, Da:	5.79
IP(EA), eV:	-9.23(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-[6-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-1-azabicyclo[3.1.1]heptan-6-yl]triazol-1-yl]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

CN1C(C2=C(N=C(C=C2)C3=C(C=CC=C3OC4=CC=C(C=C4)C5=CC=CC=C5)C(F)(F)F)N(C1N)OC(=O)C(F)(F)F)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

CN1C(C2=C(N=C(C=C2)C3=C(C=CC=C3OC4=CC=C(C=C4)C5=CC=CC=C5)C(F)(F)F)N(C1N)OC(=O)C(F)(F)F)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):