Geometry & MOs

Info

ID:	328119
PubChem CID:	126692130
Reduced:	N3O5F6H31C33 (1)
Stoich.:	A3B5C6D31E33 (1)
Weight, g/mol:	495.151824
ΔH_f, kcal/mol:	-440.47
Dipole, Da:	6.88
IP(EA), eV:	-8.45(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[hydroxy-pyrazin-2-yl-(3,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,3-dihydrobenzimidazol-2-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]1[C@H](OC(=O)N1CC2=C(C=CC(=N2)N3CCC3)C4=C(C=CC(=C4)C5CC(C5)C(=O)OC)O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

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]1[C@H](OC(=O)N1CC2=C(C=CC(=N2)N3CCC3)C4=C(C=CC(=C4)C5CC(C5)C(=O)OC)O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):