Geometry & MOs

Info

ID:	381591
PubChem CID:	134972374
Reduced:	ClNO3C26H26 (1)
Stoich.:	ABC3D26E26 (1)
Weight, g/mol:	431.293663
ΔH_f, kcal/mol:	-63.9
Dipole, Da:	2.31
IP(EA), eV:	-8.52(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[[[3-(cyanomethyl)-2,4,6-trimethylphenyl]methyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2,4,6-trimethylphenyl]acetonitrile

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

COC1=C(C=C(C=C1)CN2[C@H]([C@H](CC2=O)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4)OC

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

COC1=C(C=C(C=C1)CN2[C@H]([C@H](CC2=O)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):