Geometry & MOs

Info

ID:	219161
PubChem CID:	85091120
Reduced:	F6O7C32H32 (1)
Stoich.:	A6B7C32D32 (1)
Weight, g/mol:	642.250555
ΔH_f, kcal/mol:	-551.23
Dipole, Da:	4.57
IP(EA), eV:	-9.81(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-methyl-5-[(3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl)methylcarbamothioylamino]phenyl]-3-[(3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl)methyl]thiourea

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(C1=CC(=CC(=C1)C(C)OC(=O)C(C2=CC=CC=C2)(C(F)(F)F)OC)C(C)OC(=O)C(C3=CC=CC=C3)(C(F)(F)F)OC)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(C1=CC(=CC(=C1)C(C)OC(=O)C(C2=CC=CC=C2)(C(F)(F)F)OC)C(C)OC(=O)C(C3=CC=CC=C3)(C(F)(F)F)OC)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):