Geometry & MOs

Info

ID:	321742
PubChem CID:	126666917
Reduced:	O3F4N6C22H22 (1)
Stoich.:	A3B4C6D22E22 (1)
Weight, g/mol:	401.161166
ΔH_f, kcal/mol:	-226.24
Dipole, Da:	7.3
IP(EA), eV:	-9.1(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoropyridin-3-yl)methyl]-N-methyl-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)F)F)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)F)F)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):