Geometry & MOs

Info

ID:	80727
PubChem CID:	49836425
Reduced:	F2N3O3C21H27 (1)
Stoich.:	A2B3C3D21E27 (1)
Weight, g/mol:	620.245979
ΔH_f, kcal/mol:	-193.18
Dipole, Da:	5.42
IP(EA), eV:	-8.65(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (1S,4S)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

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)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C3=CC(=C(C(=C3)F)C(=O)/C=C/N(C)C)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

CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C3=CC(=C(C(=C3)F)C(=O)/C=C/N(C)C)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):