Geometry & MOs

Info

ID:	432679
PubChem CID:	135172815
Reduced:	ClN3O3H24C25 (1)
Stoich.:	AB3C3D24E25 (1)
Weight, g/mol:	648.291003
ΔH_f, kcal/mol:	-37.39
Dipole, Da:	6.85
IP(EA), eV:	-9.06(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate

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

C1CN(CCC1C(=O)CC2C3=CC=CC=C3C4=CN=CN24)C(=O)COC5=CC(=CC=C5)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

C1CN(CCC1C(=O)CC2C3=CC=CC=C3C4=CN=CN24)C(=O)COC5=CC(=CC=C5)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):