Geometry & MOs

Info

ID:	321756
PubChem CID:	126666944
Reduced:	ClO2F3N7H19C20 (1)
Stoich.:	AB2C3D7E19F20 (1)
Weight, g/mol:	482.148965
ΔH_f, kcal/mol:	-129.94
Dipole, Da:	6.61
IP(EA), eV:	-9.28(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-4-fluoro-2-(2,3,5-trifluorophenyl)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

C1[C@H](C[C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=C(N=CC(=C5)F)Cl)F)O)F

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

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):