Geometry & MOs

Info

ID:	127946
PubChem CID:	51024142
Reduced:	NF2O2C21H23 (1)
Stoich.:	AB2C2D21E23 (1)
Weight, g/mol:	690.304882
ΔH_f, kcal/mol:	-140.95
Dipole, Da:	2.44
IP(EA), eV:	-9.01(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R,3R,4R,5S,6S,7R,10S,11R,12R,13S,14S,15S,16R,17R,18S)-5,12-dimethyl-18-[(4-methylphenyl)sulfonyloxymethyl]-17-octacyclo[14.2.2.13,14.17,10.02,15.04,13.05,12.06,11]docosanyl]methyl 4-methylbenzenesulfonate

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

CN1[C@@H]2C[C@@H](C[C@H]1[C@H](C2)O)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)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

CN1[C@@H]2C[C@@H](C[C@H]1[C@H](C2)O)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):