Geometry & MOs

Info

ID:	144530
PubChem CID:	53382791
Reduced:	SN3O7C23H35 (1)
Stoich.:	AB3C7D23E35 (1)
Weight, g/mol:	465.148905
ΔH_f, kcal/mol:	-270.79
Dipole, Da:	7.22
IP(EA), eV:	-8.78(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide

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

CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC=CC(=C4)OC)O

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

CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC=CC(=C4)OC)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):