Geometry & MOs

Info

ID:	321805
PubChem CID:	126667002
Reduced:	O2F3N6C18H19 (1)
Stoich.:	A2B3C6D18E19 (1)
Weight, g/mol:	408.152158
ΔH_f, kcal/mol:	-134.68
Dipole, Da:	5.4
IP(EA), eV:	-9.46(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3R)-3-fluoro-2-hydroxycyclopentyl]amino]-3a,4-dihydro-1H-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]1NC2=NC=NC3=NNC(=C32)C(=O)NCC4CC(=CC=C4F)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

C1C[C@H]([C@@H]([C@H]1NC2=NC=NC3=NNC(=C32)C(=O)NCC4CC(=CC=C4F)F)O)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):