Geometry & MOs

Info

ID:	80171
PubChem CID:	49833384
Reduced:	ClF3O3N4H28C30 (1)
Stoich.:	AB3C3D4E28F30 (1)
Weight, g/mol:	454.270099
ΔH_f, kcal/mol:	-214.65
Dipole, Da:	3.0
IP(EA), eV:	-8.76(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4,5-trideuterio-3-[[4,5-dideuterio-6-[trideuteriomethyl-[4,5,7-trideuterio-3-methyl-2-(trideuteriomethyl)indazol-6-yl]amino]pyrimidin-2-yl]amino]-6-(trideuteriomethyl)benzenesulfonamide

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

CC1=NC2=C(N1)C=C(C=C2)C3=CC4=C(C=C3)OCCN(C4)C(=O)N5CCC(CC5)(C6=CC(=C(C=C6)Cl)C(F)(F)F)O

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

CC1=NC2=C(N1)C=C(C=C2)C3=CC4=C(C=C3)OCCN(C4)C(=O)N5CCC(CC5)(C6=CC(=C(C=C6)Cl)C(F)(F)F)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):