Geometry & MOs

Info

ID:	427849
PubChem CID:	135164331
Reduced:	ClO4N8C35H39 (1)
Stoich.:	AB4C8D35E39 (1)
Weight, g/mol:	495.238273
ΔH_f, kcal/mol:	-1.74
Dipole, Da:	6.76
IP(EA), eV:	-9.44(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone

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=C\C=C/C(=C)[C@@H]1C[C@@H](CN(C1C(=O)NC2=CC=C(C=C2)C(=O)O)C(=O)/C=C/C3=C(C=CC(=C3)Cl)N4C=NN=N4)N5CCC(CC5)N

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=C\C=C/C(=C)[C@@H]1C[C@@H](CN(C1C(=O)NC2=CC=C(C=C2)C(=O)O)C(=O)/C=C/C3=C(C=CC(=C3)Cl)N4C=NN=N4)N5CCC(CC5)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):