Geometry & MOs

Info

ID:	326196
PubChem CID:	126687056
Reduced:	N2O2C25H30 (1)
Stoich.:	A2B2C25D30 (1)
Weight, g/mol:	742.308596
ΔH_f, kcal/mol:	-69.45
Dipole, Da:	3.62
IP(EA), eV:	-8.83(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

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(CN1C[C@H]2CC(C[C@H]2C1)(CC3=CC=CC=C3)O)C4=CC5=C(C=C4)NC(=O)C5

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(CN1C[C@H]2CC(C[C@H]2C1)(CC3=CC=CC=C3)O)C4=CC5=C(C=C4)NC(=O)C5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):