Geometry & MOs

Info

ID:	321832
PubChem CID:	126667054
Reduced:	F2O3N7C20H21 (1)
Stoich.:	A2B3C7D20E21 (1)
Weight, g/mol:	447.163057
ΔH_f, kcal/mol:	-111.0
Dipole, Da:	8.67
IP(EA), eV:	-9.09(-1.51)
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-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]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

C1COC[C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=CC(=CN=C5)F)F)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

C1COC[C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=CC(=CN=C5)F)F)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):