Geometry & MOs

Info

ID:	446132
PubChem CID:	135272601
Reduced:	FO5N14C49H55 (1)
Stoich.:	AB5C14D49E55 (1)
Weight, g/mol:	514.205257
ΔH_f, kcal/mol:	-17.17
Dipole, Da:	11.69
IP(EA), eV:	-8.88(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-(dimethylamino)ethyl]-1-(5-methyl-1H-indazol-4-yl)-8-(1-prop-2-enoylazetidin-3-yl)-2-(trifluoromethyl)purin-6-one

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](CN1C(=O)C=C)C)C2=NC(=NC3=C2CCN(C3=O)C4=C(C=CC5=C4C=NN5)C)N6CC(C6)N(C)CC7=C(C(=C(C=C7)F)N8CCC9=C(C8=O)N=CN=C9N1CCN(CC1)C(=O)C=C)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

C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=NC3=C2CCN(C3=O)C4=C(C=CC5=C4C=NN5)C)N6CC(C6)N(C)CC7=C(C(=C(C=C7)F)N8CCC9=C(C8=O)N=CN=C9N1CCN(CC1)C(=O)C=C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):