Geometry & MOs

Info

ID:	445537
PubChem CID:	135267790
Reduced:	PN3O3C29H30 (1)
Stoich.:	AB3C3D29E30 (1)
Weight, g/mol:	672.110196
ΔH_f, kcal/mol:	-8.42
Dipole, Da:	6.77
IP(EA), eV:	-8.33(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-[2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-(4-fluoro-1-oxo-3H-2,1lambda4-benzoxathiol-6-yl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-N-methylacetamide

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

CC(C)(C)CNOC1=CC=CC(=C1)C2=C3C(=C4C(=C2)C(=C(O4)C5=CC=C(C=C5)P)C(=O)NC)C=CN3

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

CC(C)(C)CNOC1=CC=CC(=C1)C2=C3C(=C4C(=C2)C(=C(O4)C5=CC=C(C=C5)P)C(=O)NC)C=CN3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):