Geometry & MOs

Info

ID:	299709
PubChem CID:	117688767
Reduced:	FON3C10H14 (2)
Stoich.:	ABC3D10E14 (2)
Weight, g/mol:	491.225658
ΔH_f, kcal/mol:	-134.77
Dipole, Da:	5.01
IP(EA), eV:	-8.71(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)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

CC[C@H](C)N(C[C@H](C)O)C1=NC(=NC(=C1)C2=CC(=C(N=C2)N)OC(F)F)N3CCC3

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

CC[C@H](C)N(C[C@H](C)O)C1=NC(=NC(=C1)C2=CC(=C(N=C2)N)OC(F)F)N3CCC3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):