Geometry & MOs

Info

ID:	315165
PubChem CID:	126624738
Reduced:	F3O4N7H26C28 (1)
Stoich.:	A3B4C7D26E28 (1)
Weight, g/mol:	495.160631
ΔH_f, kcal/mol:	-151.67
Dipole, Da:	3.58
IP(EA), eV:	-8.93(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-methylphosphanyl-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide

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

C/C=C(\C=C(\NC(=O)C1=CC=C(C=C1)OC2=C3C(=NC=C2)NN=C3NC4CCC(CC4)OC(=O)C(F)(F)F)/N=C)/C#N

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

C/C=C(\C=C(\NC(=O)C1=CC=C(C=C1)OC2=C3C(=NC=C2)NN=C3NC4CCC(CC4)OC(=O)C(F)(F)F)/N=C)/C#N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):