Geometry & MOs

Info

ID:	393357
PubChem CID:	135020284
Reduced:	N3O5C27H35 (1)
Stoich.:	A3B5C27D35 (1)
Weight, g/mol:	477.226371
ΔH_f, kcal/mol:	-123.76
Dipole, Da:	8.04
IP(EA), eV:	-9.66(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S,4R,5S)-2-(azidomethyl)-3-(4-methoxy-2-oxobutyl)-5-methyl-4-[(1S)-2-oxo-1,2-diphenylethoxy]cyclohexan-1-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]1CC(=O)[C@H]([C@@H]([C@@H]1O[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)O)CC(CCOC)O)CN=[N+]=[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@H]1CC(=O)[C@H]([C@@H]([C@@H]1O[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)O)CC(CCOC)O)CN=[N+]=[N-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):