Geometry & MOs

Info

ID:	44489
PubChem CID:	10503764
Reduced:	NO6C26H29 (1)
Stoich.:	AB6C26D29 (1)
Weight, g/mol:	451.199488
ΔH_f, kcal/mol:	-149.5
Dipole, Da:	3.46
IP(EA), eV:	-9.2(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3aS,4R,6R)-2-formyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate

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

CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H](C3=CC=CO3)N(CC4=CC=CC=C4)O)OCC5=CC=CC=C5)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

CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H](C3=CC=CO3)N(CC4=CC=CC=C4)O)OCC5=CC=CC=C5)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):