Geometry & MOs

Info

ID:	436906
PubChem CID:	135212798
Reduced:	SN2O3F7H27C29 (1)
Stoich.:	AB2C3D7E27F29 (1)
Weight, g/mol:	572.232049
ΔH_f, kcal/mol:	-402.35
Dipole, Da:	7.17
IP(EA), eV:	-9.24(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane

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

C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=CC=C3C(F)(F)F)C([C@H]2CO)C4=CC=C(C=C4)C5=C(C(=CC=C5)C(F)(F)F)F

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

C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=CC=C3C(F)(F)F)C([C@H]2CO)C4=CC=C(C=C4)C5=C(C(=CC=C5)C(F)(F)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):