Geometry & MOs

Info

ID:	321831
PubChem CID:	126667053
Reduced:	O4F5N6H21C22 (1)
Stoich.:	A4B5C6D21E22 (1)
Weight, g/mol:	445.167394
ΔH_f, kcal/mol:	-331.63
Dipole, Da:	3.9
IP(EA), eV:	-9.3(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,4S)-4-fluoro-2-(5-fluoropyridin-3-yl)pyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

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

C1C[C@H]([C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=C(C=CC(=C5)F)OC(F)(F)F)F)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

C1C[C@H]([C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=C(C=CC(=C5)F)OC(F)(F)F)F)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):