Geometry & MOs

Info

ID:	228824
PubChem CID:	87565884
Reduced:	NSO3F6H27C28 (1)
Stoich.:	ABC3D6E27F28 (1)
Weight, g/mol:	467.090425
ΔH_f, kcal/mol:	-403.35
Dipole, Da:	7.69
IP(EA), eV:	-8.68(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride

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)C1=CC(=C(C=C1)OC)C2=C(C=C(C=C2)C(F)(F)F)CN(CC3=CC(=CC(=C3)SC)C(F)(F)F)C(=O)O

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)C1=CC(=C(C=C1)OC)C2=C(C=C(C=C2)C(F)(F)F)CN(CC3=CC(=CC(=C3)SC)C(F)(F)F)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):