Geometry & MOs

Info

ID:	59099
PubChem CID:	24770926
Reduced:	NF3O3C34H34 (1)
Stoich.:	AB3C3D34E34 (1)
Weight, g/mol:	485.181152
ΔH_f, kcal/mol:	-177.78
Dipole, Da:	6.34
IP(EA), eV:	-8.22(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

13-(2-morpholin-4-ylethylamino)-9-(4-nitrophenyl)-9,11,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-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@]12C[C@@H](C3=C4CCC(=O)C=C4COC3C1CC[C@]2(C#CC5=CC=CC=C5C(F)(F)F)O)C6=CC=C(C=C6)N(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@]12C[C@@H](C3=C4CCC(=O)C=C4COC3C1CC[C@]2(C#CC5=CC=CC=C5C(F)(F)F)O)C6=CC=C(C=C6)N(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):