Geometry & MOs

Info

ID:	59226
PubChem CID:	24775789
Reduced:	ClPN6O8C21H24 (1)
Stoich.:	ABC6D8E21F24 (1)
Weight, g/mol:	437.256609
ΔH_f, kcal/mol:	-299.86
Dipole, Da:	4.58
IP(EA), eV:	-8.98(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R,5S,7S,9R,11S,12S,15E,16S)-2,16-dimethyl-15-[(1-oxidopyridin-1-ium-2-yl)methylidene]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate

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](C(=O)OC)NP(=O)(OC[C@]12CO[C@H]([C@@H]1O)[C@@H](O2)N3C=NC4=C(N=CN=C43)N)OC5=CC=C(C=C5)Cl

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](C(=O)OC)NP(=O)(OC[C@]12CO[C@H]([C@@H]1O)[C@@H](O2)N3C=NC4=C(N=CN=C43)N)OC5=CC=C(C=C5)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):