Geometry & MOs

Info

ID:	299700
PubChem CID:	117688694
Reduced:	OF3N6C21H25 (1)
Stoich.:	AB3C6D21E25 (1)
Weight, g/mol:	448.183458
ΔH_f, kcal/mol:	-105.52
Dipole, Da:	3.93
IP(EA), eV:	-9.06(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(difluoromethoxy)-5-[2-(5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

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

COCCN1C[C@@H]2C[C@H]1CN2C3=NC(=NC(=C3)C4=CC(=C(N=C4)N)C(F)(F)F)C5CC5

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

COCCN1C[C@@H]2C[C@H]1CN2C3=NC(=NC(=C3)C4=CC(=C(N=C4)N)C(F)(F)F)C5CC5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):