Geometry & MOs

Info

ID:	432701
PubChem CID:	135172837
Reduced:	O2N8C25H28 (1)
Stoich.:	A2B8C25D28 (1)
Weight, g/mol:	696.291003
ΔH_f, kcal/mol:	49.89
Dipole, Da:	3.86
IP(EA), eV:	-9.16(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

CN(CC(=O)N1CCC(CC1)C(CC2C3=CC=CC=C3C4=CN=CN24)O)C5=NC=NC6=C5NC=N6

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

CN(CC(=O)N1CCC(CC1)C(CC2C3=CC=CC=C3C4=CN=CN24)O)C5=NC=NC6=C5NC=N6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):