Geometry & MOs

Info

ID:	161250
PubChem CID:	57391159
Reduced:	ClFOS2N5H19C22 (1)
Stoich.:	ABCD2E5F19G22 (1)
Weight, g/mol:	554.195405
ΔH_f, kcal/mol:	23.01
Dipole, Da:	3.31
IP(EA), eV:	-8.25(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-7-[(3-methyl-4-oxido-6-phenyl-[1,2]oxazolo[4,5-b]pyridin-4-ium-7-yl)-(2-methylphenyl)methyl]-4-oxido-6-phenyl-[1,2]oxazolo[4,5-b]pyridin-4-ium

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(SC(=N1)NC(=O)C2=CC=C(C=C2)[19F])C3=CSC(=N3)NC4=C(C=CC(=C4)N(C)C)Cl

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(SC(=N1)NC(=O)C2=CC=C(C=C2)[19F])C3=CSC(=N3)NC4=C(C=CC(=C4)N(C)C)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):