Geometry & MOs

Info

ID:	322711
PubChem CID:	126670866
Reduced:	BrN3O3C20H28 (1)
Stoich.:	AB3C3D20E28 (1)
Weight, g/mol:	688.178329
ΔH_f, kcal/mol:	-123.81
Dipole, Da:	5.68
IP(EA), eV:	-9.3(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-d][1,3]thiazole-3-carboxamide

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@@H]1CN([C@@H]([C@@H]1C)C(=O)NC2=C(C=CC(=N2)Br)C3CC3)C(=O)OC(C)(C)C

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@@H]1CN([C@@H]([C@@H]1C)C(=O)NC2=C(C=CC(=N2)Br)C3CC3)C(=O)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):