Geometry & MOs

Info

ID:	10118
PubChem CID:	97656
Reduced:	NO2C7H9 (3)
Stoich.:	AB2C7D9 (3)
Weight, g/mol:	417.189986
ΔH_f, kcal/mol:	-200.3
Dipole, Da:	6.39
IP(EA), eV:	-9.15(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-3-phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide

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

CN(CCC1=CN(C=N1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)C=CC3=CC=CC=C3

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

CN(CCC1=CN(C=N1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)C=CC3=CC=CC=C3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):