Geometry & MOs

Info

ID:	427295
PubChem CID:	135156705
Reduced:	FCl2N4O5H17C24 (1)
Stoich.:	AB2C4D5E17F24 (1)
Weight, g/mol:	738.268548
ΔH_f, kcal/mol:	-125.35
Dipole, Da:	5.54
IP(EA), eV:	-10.05(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

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

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C4=C(C=N3)C(=NC(=N4)Cl)Cl)F)OC(=O)C5=CC=CC=C5

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

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C4=C(C=N3)C(=NC(=N4)Cl)Cl)F)OC(=O)C5=CC=CC=C5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):