Geometry & MOs

Info

ID:	80750
PubChem CID:	49836647
Reduced:	FN8H25C30 (1)
Stoich.:	AB8C25D30 (1)
Weight, g/mol:	566.215427
ΔH_f, kcal/mol:	171.85
Dipole, Da:	7.32
IP(EA), eV:	-8.44(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1H-indazol-4-yl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

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

CN1C[C@@H]2C[C@H]1CN2C3=C(C=C(C=C3)C4=CC=NC5=C(C(=NN45)C6=CC=NC=C6)C7=C8C=NNC8=CC=C7)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

CN1C[C@@H]2C[C@H]1CN2C3=C(C=C(C=C3)C4=CC=NC5=C(C(=NN45)C6=CC=NC=C6)C7=C8C=NNC8=CC=C7)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):