Geometry & MOs

Info

ID:	321754
PubChem CID:	126666940
Reduced:	F2O3N7C20H21 (1)
Stoich.:	A2B3C7D20E21 (1)
Weight, g/mol:	448.147073
ΔH_f, kcal/mol:	-115.97
Dipole, Da:	4.75
IP(EA), eV:	-9.32(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4S)-4-hydroxyoxolan-3-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=CC(=CN=C5)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=CC(=CN=C5)F)F)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):