Geometry & MOs

Info

ID:	436526
PubChem CID:	135204937
Reduced:	FO2N8C26H31 (1)
Stoich.:	AB2C8D26E31 (1)
Weight, g/mol:	716.275861
ΔH_f, kcal/mol:	7.23
Dipole, Da:	3.74
IP(EA), eV:	-8.85(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

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](C1=C(C=C(C=C1)C2=C3C(=NC=C2)NN=C3N4CCC(CC4)N)F)NC(=O)C5=NC(=NO5)C(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](C1=C(C=C(C=C1)C2=C3C(=NC=C2)NN=C3N4CCC(CC4)N)F)NC(=O)C5=NC(=NO5)C(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):