Geometry & MOs

Info

ID:	328063
PubChem CID:	126691920
Reduced:	N3O5F6H31C32 (1)
Stoich.:	A3B5C6D31E32 (1)
Weight, g/mol:	471.208196
ΔH_f, kcal/mol:	-467.79
Dipole, Da:	8.69
IP(EA), eV:	-8.76(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[3-fluoro-2-(fluoromethyl)-1-methoxy-1-pyrazin-2-ylhexyl]-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

CC1[C@H](OC(=O)N1CC2=C(C=CC(=N2)N3CCC3)C4=C(C=CC(=C4)C(C)(C)CC(=O)O)O)C5=CC(=CC(=C5)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

CC1[C@H](OC(=O)N1CC2=C(C=CC(=N2)N3CCC3)C4=C(C=CC(=C4)C(C)(C)CC(=O)O)O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):