Geometry & MOs

Info

ID:	321802
PubChem CID:	126666999
Reduced:	F2O3N6H18C19 (1)
Stoich.:	A2B3C6D18E19 (1)
Weight, g/mol:	408.152158
ΔH_f, kcal/mol:	-98.51
Dipole, Da:	7.56
IP(EA), eV:	-9.05(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-3,3a-dihydro-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

C1[C@H]2[C@@H]1[C@H]([C@H]([C@@H]2NC3=NC=NC4=NNC(=C43)C(=O)NCC5=C(C=CC(=C5)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

C1[C@H]2[C@@H]1[C@H]([C@H]([C@@H]2NC3=NC=NC4=NNC(=C43)C(=O)NCC5=C(C=CC(=C5)F)F)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):