Geometry & MOs

Info

ID:	321747
PubChem CID:	126666927
Reduced:	ClF2O3N6C22H23 (1)
Stoich.:	AB2C3D6E22F23 (1)
Weight, g/mol:	402.16158
ΔH_f, kcal/mol:	-145.2
Dipole, Da:	8.15
IP(EA), eV:	-9.06(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-1-(2,5-difluorophenyl)ethyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

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

C1C[C@H]([C@@H]([C@@H](C1)O)O)NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=C(C=CC(=C5)Cl)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):