Geometry & MOs

Info

ID:	321830
PubChem CID:	126667052
Reduced:	F2O2N3C11H11 (2)
Stoich.:	A2B2C3D11E11 (2)
Weight, g/mol:	528.154444
ΔH_f, kcal/mol:	-280.61
Dipole, Da:	3.04
IP(EA), eV:	-9.39(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethoxy)phenyl]pyrrolidin-1-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(=CC(=C5)F)OC(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=CC(=CC(=C5)F)OC(F)F)F)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):