Geometry & MOs

Info

ID:	47197
PubChem CID:	10530598
Reduced:	PSCl2N2O9H11C19 (1)
Stoich.:	ABC2D2E9F11G19 (1)
Weight, g/mol:	545.234885
ΔH_f, kcal/mol:	-183.07
Dipole, Da:	4.23
IP(EA), eV:	-9.14(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[(2S,5S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-amino-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]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

CC1=CC=C(C=C1)OP2(=O)OC3=C(C=C(C=C3S(=O)C4=CC(=CC(=C4O2)[N+](=O)[O-])Cl)Cl)[N+](=O)[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

CC1=CC=C(C=C1)OP2(=O)OC3=C(C=C(C=C3S(=O)C4=CC(=CC(=C4O2)[N+](=O)[O-])Cl)Cl)[N+](=O)[O-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):